Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization CONF46 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 81 81 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H19N3O4)] C1[X(C15H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 286.17819999999983 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8612,2.4083,.0463;-5.3471,-.3821,.1724;-.0527,-2.211,1.0995;-.6287,-2.6759,-1.0137;1.6774,-.323,-.5267;1.6292,1.8388,.0553;-1.1248,1.81,-.0644;3.059,.1326,-.4767;3.8537,-.6402,.603;2.9608,1.605,-.0911;3.7043,.0311,-1.8566;3.2792,-.4411,2.003;3.954,-2.1271,.2856;.9454,.6648,-.1987;-.5165,.6288,-.1026;-1.2197,-.5705,-.0862;-2.608,-.5207,-.0803;-3.2465,.7079,-.0474;-2.4437,1.8448,-.0265;-.576,-1.9182,-.0777;-4.7369,.8606,-.0437;-6.7545,-.3056,.1313;4.8632,-.2163,.5867;3.663,-.9895,-2.2314;3.1934,.671,-2.5771;4.7492,.3377,-1.8103;2.2624,-.8276,2.0839;3.8878,-.9785,2.7312;3.2691,.6048,2.3136;2.9707,-2.5992,.2618;4.5394,-2.6291,1.0571;4.4463,-2.3217,-.6668;1.2002,2.7201,.3007;-3.1745,-1.4422,-.0808;-2.8976,2.8287,.019;-5.0248,1.5856,.7302;-5.0525,1.2932,-1.004;.3611,-3.0898,1.0787;-7.1506,.3577,.9078;-7.1465,-1.3076,.2998;-7.1162,.0508,-.8393; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460974/Gau-1359308.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460974/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF46 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2145 1.4012 1.4101 1.3211 0.9716 1.2053 1.4556 1.2725 1.3598 1.3822 1.0104 1.3291 1.3199 1.5474 1.5253 1.5267 1.5264 1.5236 1.095 1.0881 1.0906 1.09 1.0907 1.0907 1.0911 1.091 1.0908 1.0896 1.4655 1.3904 1.3891 1.4936 1.385 1.0818 1.392 1.4983 1.0845 1.0988 1.0995 1.0954 1.089 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 112.4571 110.4959 107.1087 108.5792 126.2913 125.1277 118.7904 110.8021 104.4608 110.4434 109.8071 112.357 108.6522 112.4258 112.0762 105.6524 110.0689 108.0667 108.2986 126.874 128.2746 104.8479 110.9559 111.1071 110.3731 107.7582 108.3532 108.1833 111.8834 109.7608 112.9312 107.2242 108.056 106.6977 111.5596 109.701 112.7178 107.4514 108.1076 107.0688 114.9698 124.8687 120.1539 115.8858 122.3266 121.769 118.3295 124.0828 117.5875 119.5165 119.5241 120.9475 117.3234 123.3072 119.3678 123.6611 116.3221 120.0163 124.7443 112.0732 122.9506 110.0671 111.257 111.0148 109.2462 108.8701 106.2835 111.9072 107.7488 111.9031 108.5012 108.1578 108.5212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 15 1 8 1 8 5 15 5 15 14 16 18 35 12 13 23 12 13 23 12 13 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 16 7 16 17 20 17 20 18 34 18 34 3 4 3 4 19 21 19 21 7 35 7 35 2 36 37 2 36 37 -177.5806 61.177 -56.9705 -61.2142 179.5876 60.3671 5.5486 -179.8603 116.5123 -1.6725 -118.3275 1.9443 -179.0651 179.5356 0.169 0.0019 -179.3647 -1.3873 179.5705 178.1532 -0.889 177.5883 -0.8659 -1.1553 179.1041 -60.8893 63.7195 -178.5382 53.9929 178.6018 -63.6559 175.0369 -60.3542 57.388 -178.4815 0.8731 62.6563 -117.9891 -60.5928 118.7618 -57.794 62.0688 -177.9199 66.4786 -173.6586 -53.6473 -171.8169 -51.954 68.0573 62.7885 -178.3058 -59.3928 -62.9186 55.9871 174.9001 178.9968 -62.0975 56.8155 -62.3401 178.714 59.511 63.5653 -55.3806 -174.5837 -178.4932 62.5608 -56.6422 -164.3977 14.0659 14.5439 -166.9924 2.4541 -177.6871 -175.9101 3.9487 -2.0495 179.1959 178.0824 -0.6722 74.1736 -111.1227 -105.9666 68.7372 0.2163 179.7651 178.9527 -1.4985 1.4657 -178.8027 -178.1016 1.63 10.9221 133.3593 -110.9704 -169.5378 -47.1006 68.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 620 A 598 A 944 620 1858.0604608767 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.13D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 3.16D-07 NBFU= 596 Berny optimization. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00162 0.00357 0.00417 0.00430 0.00537 0.00670 0.00983 0.01324 0.01552 0.01630 0.01657 0.01806 0.01862 0.02078 0.02233 0.02263 0.02385 0.02550 0.02597 0.02689 0.03209 0.03263 0.03658 0.04702 0.05048 0.05185 0.05438 0.05461 0.05664 0.05700 0.05750 0.05763 0.06332 0.06603 0.07395 0.07633 0.09516 0.10253 0.10611 0.11619 0.14047 0.14415 0.14990 0.15738 0.15976 0.15992 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16023 0.16029 0.16072 0.16167 0.16239 0.16414 0.17751 0.18603 0.19991 0.21914 0.22591 0.23366 0.23518 0.24410 0.24572 0.24859 0.24974 0.25010 0.25237 0.25480 0.26790 0.28482 0.29704 0.30036 0.30386 0.30817 0.32194 0.33098 0.33397 0.33756 0.33904 0.34194 0.34222 0.34321 0.34692 0.34720 0.34738 0.34765 0.34820 0.34845 0.34903 0.35009 0.35054 0.35194 0.35523 0.35702 0.36307 0.37439 0.40792 0.44711 0.45389 0.45907 0.46149 0.47604 0.48069 0.49603 0.51950 0.53096 0.57722 0.60247 0.62135 0.72774 0.94422 0.97120 -1.14868985e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.31508 2.68112 2.69994 2.52948 1.83909 2.29566 2.78789 2.42168 2.58213 2.64036 1.91309 2.53657 2.51679 2.94883 2.89988 2.90004 2.90045 2.89609 2.07051 2.05960 2.06493 2.06404 2.06581 2.06570 2.06626 2.06650 2.06650 2.06293 2.78267 2.64585 2.63581 2.83001 2.62718 2.04489 2.64273 2.84246 2.05153 2.07684 2.07834 2.07257 2.06004 2.07256 1.95672 1.90976 1.87088 1.89934 2.19561 2.18824 2.06721 1.93769 1.81939 1.92605 1.91309 1.96607 1.89537 1.95680 1.95873 1.83145 1.92352 1.89070 1.89848 2.20919 2.24027 1.83373 1.92974 1.92744 1.91488 1.89126 1.90359 1.89633 1.93788 1.91637 1.95804 1.88235 1.89129 1.87529 1.93460 1.91038 1.96437 1.88257 1.89085 1.87849 2.00077 2.18204 2.10012 2.02648 2.13200 2.12395 2.06977 2.15847 2.05482 2.08455 2.09255 2.10579 2.05108 2.15051 2.08159 2.16009 2.03030 2.09278 2.16164 1.96188 2.15690 1.92947 1.92595 1.92186 1.91027 1.90485 1.87040 1.93641 1.86776 1.93615 1.90926 1.90419 1.90958 -3.12755 1.03996 -1.02133 -1.06146 3.14003 1.05809 0.11274 -3.10632 2.02750 -0.03093 -2.06302 0.03630 -3.12925 -3.13902 0.00385 0.00228 -3.13804 -0.02646 3.13787 3.11543 -0.00343 3.07304 -0.02732 -0.02304 3.12423 -1.10480 1.07115 3.12993 0.89586 3.07181 -1.15260 3.00825 -1.09899 0.95979 -3.12467 0.01562 1.08326 -2.05964 -1.07132 2.06896 -1.04875 1.04430 3.13414 1.12778 -3.06236 -0.97252 -3.03293 -0.93988 1.14996 1.07291 -3.13028 -1.04629 -1.12240 0.95760 3.04159 3.08562 -1.11756 0.96643 -1.13532 3.07344 0.98540 1.05890 -1.01553 -3.10357 3.12930 1.05487 -1.03317 -2.72886 0.37171 0.38750 -2.79512 0.05925 -3.06493 -3.03882 0.12018 -0.04120 3.12617 3.08403 -0.03179 1.14939 -2.06942 -1.97493 1.08944 -0.00477 3.13895 3.11085 -0.02862 0.03891 -3.10855 -3.10472 0.03100 0.12928 2.25423 -1.98704 -3.01015 -0.88520 1.15672 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00007 0.00007 0.00009 0.00009 0.00009 0.00009 0.00003 0.00013 0.00007 0.00000 0.00000 0.00007 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00019 -0.00020 -0.00018 -0.00019 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00006 0.00000 0.00005 -0.00002 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00005 -0.00003 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00006 -0.00000 -0.00001 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00002 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-0.00015 0.00001 0.00005 0.00001 0.00004 -0.00000 0.00000 -0.00004 -0.00003 -0.00047 -0.00049 -0.00047 -0.00044 -0.00046 -0.00044 2.31506 2.68113 2.69994 2.52943 1.83910 2.29571 2.78787 2.42167 2.58215 2.64032 1.91309 2.53658 2.51680 2.94888 2.89985 2.90003 2.90046 2.89609 2.07050 2.05960 2.06492 2.06403 2.06579 2.06569 2.06625 2.06649 2.06649 2.06293 2.78265 2.64583 2.63581 2.82995 2.62718 2.04489 2.64271 2.84246 2.05152 2.07684 2.07833 2.07256 2.06004 2.07255 1.95673 1.90976 1.87090 1.89935 2.19559 2.18825 2.06720 1.93770 1.81939 1.92608 1.91305 1.96605 1.89539 1.95682 1.95870 1.83141 1.92354 1.89071 1.89849 2.20917 2.24029 1.83372 1.92973 1.92742 1.91487 1.89128 1.90361 1.89634 1.93786 1.91634 1.95804 1.88237 1.89130 1.87530 1.93457 1.91038 1.96435 1.88258 1.89087 1.87851 2.00075 2.18203 2.10015 2.02649 2.13199 2.12395 2.06978 2.15848 2.05480 2.08454 2.09256 2.10579 2.05108 2.15053 2.08158 2.16011 2.03028 2.09278 2.16161 1.96194 2.15687 1.92948 1.92592 1.92185 1.91026 1.90486 1.87042 1.93642 1.86779 1.93616 1.90925 1.90417 1.90958 -3.12757 1.03994 -1.02135 -1.06150 3.13998 1.05803 0.11268 -3.10638 2.02750 -0.03089 -2.06302 0.03628 -3.12926 -3.13896 0.00389 0.00194 -3.13840 -0.02647 3.13784 3.11581 -0.00306 3.07299 -0.02731 -0.02305 3.12422 -1.10490 1.07108 3.12982 0.89574 3.07172 -1.15272 3.00812 -1.09909 0.95966 -3.12474 0.01557 1.08319 -2.05968 -1.07135 2.06896 -1.04882 1.04423 3.13407 1.12773 -3.06241 -0.97257 -3.03302 -0.93998 1.14986 1.07286 -3.13033 -1.04635 -1.12245 0.95754 3.04153 3.08555 -1.11765 0.96634 -1.13529 3.07347 0.98542 1.05896 -1.01547 -3.10351 3.12939 1.05496 -1.03308 -2.72881 0.37170 0.38757 -2.79511 0.05926 -3.06490 -3.03876 0.12027 -0.04121 3.12617 3.08399 -0.03182 1.14923 -2.06959 -1.97507 1.08929 -0.00475 3.13900 3.11085 -0.02858 0.03891 -3.10855 -3.10476 0.03097 0.12881 2.25374 -1.98751 -3.01059 -0.88566 1.15628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001604 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.115068e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2251 1.4188 1.4287 1.3385 0.9732 1.2148 1.4753 1.2815 1.3664 1.3972 1.0124 1.3423 1.3318 1.5605 1.5345 1.5346 1.5349 1.5325 1.0957 1.0899 1.0927 1.0922 1.0932 1.0931 1.0934 1.0935 1.0935 1.0917 1.4725 1.4001 1.3948 1.4976 1.3902 1.0821 1.3985 1.5042 1.0856 1.099 1.0998 1.0968 1.0901 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 112.1118 109.4214 107.1936 108.824 125.7992 125.3768 118.4423 111.0213 104.2433 110.3546 109.6122 112.6474 108.5965 112.1161 112.2268 104.9345 110.2096 108.329 108.7752 126.577 128.3581 105.0648 110.5661 110.4341 109.7146 108.3614 109.0679 108.6518 111.0321 109.7999 112.1872 107.8508 108.3628 107.4463 110.8442 109.4568 112.5499 107.863 108.3377 107.6297 114.6358 125.0219 120.3282 116.1087 122.1545 121.6933 118.5888 123.6714 117.7327 119.436 119.8942 120.653 117.5182 123.2152 119.2665 123.7643 116.3277 119.9072 123.8529 112.4073 123.5813 110.5502 110.3486 110.1142 109.4502 109.1401 107.1661 110.9483 107.015 110.9334 109.3925 109.1019 109.4111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 15 1 8 1 8 5 15 5 15 14 16 18 35 12 13 23 12 13 23 12 13 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0448613482 PCM SMD-Coulomb. 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6.430676 3.609244 2.612788 0.000000 9.123274 2.072619 6.560406 5.986984 6.937561 6.855492 4.082965 8.240062 9.305393 8.130206 8.885312 9.130678 9.712882 6.108919 4.696613 4.389304 3.210480 2.134693 2.835920 5.634264 1.099810 2.615755 10.212804 9.095852 8.374386 9.872083 8.293225 10.050072 9.150139 8.982863 10.601343 10.078561 6.651661 3.478870 2.817425 1.769438 0.000000 6.404892 6.525126 0.973207 2.343156 3.451111 5.021428 5.224931 4.409635 4.124954 5.326340 5.498925 3.754588 3.709937 3.916721 3.958633 3.207100 4.162255 5.415175 5.799634 1.898724 6.634557 7.874374 5.191337 5.287184 6.029841 6.304442 2.803631 4.084343 4.570400 2.715366 4.097980 4.467839 5.723541 4.185902 6.853307 7.190424 7.372407 0.000000 11.297051 2.089180 7.659373 7.381603 9.002069 8.993464 6.298418 10.360028 11.134689 10.291453 11.243145 10.645343 11.431486 8.206201 6.736335 6.088053 4.728408 4.040032 5.037505 7.025497 2.647557 1.096755 12.120336 11.397702 10.910305 12.235476 9.665363 11.392014 10.698830 10.574723 12.154169 11.965826 8.760238 4.458536 5.013812 2.434448 3.002263 8.374072 0.000000 11.712362 2.035001 7.395233 6.744979 8.976053 9.405433 6.843802 10.415964 11.117289 10.608429 11.217848 10.734878 11.173796 8.403020 6.973457 6.029892 4.659185 4.437572 5.708830 6.660708 3.280443 1.090126 12.159526 11.200603 10.948010 12.263269 9.708697 11.425885 10.967097 10.224360 11.873848 11.644155 9.359892 4.023681 5.966773 3.607970 3.598068 7.955508 1.784717 0.000000 11.352318 2.088995 7.847129 7.071814 8.841565 9.049953 6.323407 10.240605 11.160730 10.298852 10.907333 10.912487 11.358334 8.158260 6.712670 6.030337 4.657501 4.030074 5.084190 6.949100 2.645837 1.096752 12.145553 10.971134 10.473298 11.942014 9.965810 11.728180 11.047851 10.493146 12.172790 11.741601 8.912632 4.344122 5.117382 3.014966 2.419459 8.519857 1.786900 1.784920 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8929,-2.4327,.3929;5.3767,.4232,.0484;-.1029,2.1301,1.062;.6549,2.6694,-.9908;-1.6847,.1798,-.6449;-1.6508,-1.8574,.3225;1.1457,-1.8631,.0758;-3.0854,-.2698,-.5338;-3.9074,.6825,.3895;-2.9864,-1.657,.1147;-3.7086,-.4245,-1.9276;-3.3833,.6831,1.8321;-3.9609,2.1141,-.1549;-.951,-.7355,-.129;.5165,-.6814,-.0209;1.2133,.5322,-.068;2.6076,.501,-.0848;3.2647,-.7215,-.0047;2.4774,-1.8729,.0959;.546,1.8728,-.0801;4.763,-.8542,-.0189;6.8025,.3371,.0185;-4.9216,.2679,.3915;-3.6937,.5257,-2.4613;-3.1514,-1.1581,-2.5153;-4.7422,-.7647,-1.8335;-2.3498,1.0369,1.874;-3.9915,1.3518,2.4468;-3.4261,-.3102,2.2874;-2.965,2.5659,-.16;-4.6026,2.7241,.4869;-4.365,2.162,-1.1678;-1.2329,-2.6818,.7356;3.1672,1.4258,-.1356;2.9503,-2.8454,.1917;5.0832,-1.4771,.828;5.0703,-1.3735,-.9383;-.5453,2.9944,.9952;7.1786,-.2386,.8729;7.1849,1.3565,.0724;7.1473,-.1329,-.9106; 0.6095028 0.1484833 0.1299527 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.31D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 3.63D-07 NBFU= 596 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 41 MxSgA2= 41. 1 2.99191677e+00 -1.01158238e-01 9.33215064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011993116 0.011006383 0.002617342 0.001966397 -0.009380816 0.001403850 0.005595106 -0.002246481 0.012917074 0.000472210 -0.011615934 -0.012342146 -0.000378694 -0.012190680 -0.004373694 -0.000604547 0.008442522 0.002506509 0.004568072 0.011390437 0.000241112 0.006483962 -0.000629616 -0.001936514 0.003749329 -0.000944330 0.002313302 -0.003495901 -0.005364512 -0.001995532 0.002729514 -0.000423014 -0.005475542 -0.000563303 0.000583080 0.005019082 0.001399714 -0.004928426 -0.000994817 -0.012436566 0.000412205 0.001153483 0.007120834 -0.004064504 -0.000134111 -0.001606461 -0.002107748 -0.000638395 -0.002365572 -0.005203902 0.000274877 -0.001856329 0.000663713 -0.000328472 -0.007698185 0.005351399 0.000343330 -0.004644091 0.010435980 0.001190844 0.005145010 0.010177533 -0.001439326 -0.013021024 -0.001037212 0.000167314 0.000287444 0.001104591 -0.000541021 -0.000661308 -0.001476447 0.000252302 -0.001523606 0.001274990 -0.000191875 0.001447031 0.000989695 0.001002031 -0.002067660 -0.000629704 -0.001180205 0.001279305 -0.001204177 0.000937562 -0.000112704 0.002169012 -0.000700421 -0.002006307 0.000030658 0.000065783 0.001108811 -0.000517285 0.001674305 0.000463127 0.000084740 -0.001439222 -0.000300093 0.001447790 0.000475589 -0.000990801 0.000107022 -0.000008471 -0.001010812 0.000768215 0.000128255 -0.000832523 -0.000514666 0.001301068 -0.000899399 -0.000931015 -0.001298750 0.000626526 -0.001559529 -0.000931090 0.000972198 0.001410168 0.001693619 0.000553231 -0.001575325 0.000316120 0.001114948 0.000695191 -0.002045152 0.013021024 0.004336279 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1048.58020946105 -1048.58021211238 -0.000002651335 -1048.58021212956 -0.000000017177 -1048.58021214096 -0.000000011398 -1048.58021214303 -0.000000002070 -1048.58021214327 -0.000000000240 -1048.58021214319 0.000000000071 -1048.58021214320 -0.000000000010 -1048.58021214 8 1.044256125135e+03 -6.143194950661e+03 2.202518727258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323840134 LenY= 11323455114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50845.700S 2024-08-22T11:11:17.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.498865 -0.280171 -0.094082 -0.325265 0.140243 -0.273104 0.007718 0.522813 0.020700 0.001367 -0.374790 -0.467374 -0.682649 -0.316190 -0.939060 -0.143698 0.760953 0.623267 -0.463450 -0.357876 -0.156609 -0.242544 0.171074 0.177043 0.173524 0.182249 0.150743 0.159140 0.150771 0.156671 0.156413 0.156802 0.378666 0.182875 0.172128 0.184369 0.195724 0.323023 0.150737 0.164635 0.152080 -0.00000 -19.18307 -19.13947 -19.13548 -19.12123 -14.36710 -14.33700 -14.31204 -10.33332 -10.29380 -10.26827 -10.24431 -10.22892 -10.22373 -10.22226 -10.21923 -10.20845 -10.20825 -10.20662 -10.18122 -10.16356 -10.15128 -10.15117 -1.12775 -1.07125 -1.04691 -1.04055 -1.01250 -0.97064 -0.89504 -0.84006 -0.82803 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0.85867 0.88297 0.88839 0.90135 0.90832 0.91579 0.91879 0.93110 0.93843 0.95248 0.95537 0.96304 0.96616 0.98070 0.99027 0.99189 1.00661 1.01372 1.02167 1.03476 1.04760 1.05188 1.05273 1.06658 1.08200 1.09143 1.10213 1.11090 1.12588 1.12860 1.13922 1.15046 1.15860 1.16300 1.18101 1.18302 1.19442 1.19865 1.20320 1.20937 1.21535 1.22020 1.22971 1.24433 1.25005 1.26342 1.27461 1.28248 1.29188 1.30235 1.30914 1.32030 1.33904 1.35679 1.36461 1.36693 1.38198 1.39177 1.39677 1.42182 1.44203 1.44518 1.45035 1.45473 1.47329 1.48682 1.49158 1.49714 1.50450 1.52440 1.53437 1.54501 1.54788 1.55118 1.55567 1.56221 1.56251 1.56967 1.57051 1.57985 1.58455 1.59630 1.59764 1.60182 1.61229 1.61845 1.62330 1.63148 1.63724 1.64520 1.65140 1.66172 1.66954 1.67466 1.68089 1.68891 1.69863 1.70179 1.70857 1.71274 1.72123 1.73333 1.74678 1.75790 1.76234 1.76930 1.78112 1.79437 1.79963 1.80614 1.80792 1.82100 1.82861 1.84222 1.84879 1.85647 1.87349 1.87831 1.88900 1.89078 1.91599 1.92809 1.93649 1.94882 1.96160 1.96578 1.97985 1.99038 2.01050 2.02022 2.02302 2.03441 2.04726 2.06864 2.08107 2.08836 2.09977 2.11437 2.11613 2.12379 2.13641 2.15986 2.16453 2.17302 2.18451 2.19278 2.20512 2.21787 2.23494 2.24285 2.24756 2.28240 2.28888 2.29963 2.32425 2.34128 2.36250 2.36695 2.38924 2.40558 2.42058 2.42918 2.43719 2.45477 2.47879 2.48992 2.49061 2.49909 2.51222 2.51542 2.52289 2.52513 2.52813 2.54017 2.54362 2.55065 2.56059 2.56970 2.58417 2.59275 2.60124 2.60541 2.61812 2.62529 2.63506 2.64498 2.66443 2.66879 2.67205 2.69509 2.71075 2.71558 2.72660 2.73217 2.74694 2.75321 2.77578 2.78565 2.79631 2.80245 2.81889 2.82564 2.84171 2.84459 2.85713 2.86811 2.87750 2.88900 2.89729 2.90022 2.90775 2.91613 2.92325 2.94127 2.95368 2.97637 2.98371 2.99348 3.00045 3.01628 3.02539 3.02981 3.03061 3.04772 3.05922 3.07173 3.07843 3.10248 3.10829 3.15194 3.17715 3.18979 3.20818 3.21401 3.22562 3.23959 3.25389 3.28680 3.28902 3.32391 3.33908 3.34766 3.36706 3.38477 3.42465 3.47583 3.49862 3.52575 3.56862 3.58237 3.60145 3.64592 3.66527 3.72657 3.77179 3.77756 3.78219 3.80065 3.80837 3.81196 3.81669 3.82443 3.82988 3.83479 3.85794 3.86742 3.92667 3.94356 3.95571 3.97921 4.02663 4.03644 4.07740 4.09722 4.10652 4.17832 4.20417 4.26086 4.28355 4.30358 4.34136 4.44998 4.47663 4.60916 4.86338 4.91883 5.02884 5.09093 5.10477 5.11059 5.16406 5.17549 5.26545 5.27059 5.39783 5.41803 5.60419 5.68306 5.80084 5.86493 23.65786 23.79397 23.80980 23.84281 23.85597 23.89196 23.91586 23.92931 23.93886 23.98046 23.99447 24.00229 24.03524 24.05060 24.11916 35.57688 35.67746 35.75183 49.88666 49.92205 49.99017 50.04793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.503470 -0.297598 -0.098290 -0.332127 0.138842 -0.245671 -0.001096 0.519369 0.003348 0.007796 -0.347808 -0.500320 -0.662296 -0.309306 -0.898221 0.119717 0.612382 0.559666 -0.476674 -0.416011 -0.195580 -0.240764 0.169904 0.176895 0.175229 0.182107 0.159179 0.160547 0.151945 0.156683 0.157134 0.156210 0.378757 0.186978 0.175942 0.188545 0.197205 0.316205 0.153486 0.166939 0.154223 -0.00000 2.99633733e+00 -2.44056396e-01 8.69261818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6159 -0.6203 2.2094 7.9542 -105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508 19.7224 -10.8942 -8.8281 -31.0413 3.9023 9.5508 328.4393 25.9015 2.6904 50.5213 37.5446 -20.5560 -3.9817 -8.3502 30.6668 -11.3840 -7264.6170 -1793.8798 -647.4373 -523.5033 68.2135 -166.5534 88.4605 5.8254 9.0985 -1867.1704 -1530.4416 -411.9884 53.3194 20.5940 -12.3863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1048.5802121 5.078E-9 1.053E-5 14.290137,-9.3607996,-4.9293374,-23.3968415,-0.0655924,-6.9148822 C01 [X(C15H19N3O4)] -3.0001843 0.3686028 0.8100885 -0.000007653 -0.000010429 -0.000007189 0.000000245 -0.000009652 0.000005059 -0.000009957 -0.000002527 -0.000024880 -0.000003025 -0.000025462 -0.000018424 0.000001148 0.000017802 0.000009027 -0.000005300 -0.000015274 -0.000013927 -0.000001699 0.000010219 -0.000003902 -0.000013154 0.000011846 -0.000016119 0.000005920 -0.000009966 0.000017432 0.000015082 -0.000010535 0.000003230 0.000007131 -0.000008561 -0.000006458 -0.000005732 0.000003130 0.000012086 -0.000001877 -0.000013256 -0.000002446 0.000001918 0.000003414 -0.000002404 0.000008132 -0.000020750 0.000001247 0.000008195 0.000001359 -0.000004023 0.000001562 -0.000005249 -0.000000388 0.000011268 0.000014287 -0.000000579 -0.000012736 -0.000014558 -0.000003662 0.000001351 0.000047841 0.000054236 0.000007744 0.000031160 -0.000007153 -0.000015070 0.000005750 -0.000001076 -0.000003130 -0.000002031 -0.000003093 -0.000001355 -0.000003353 0.000003416 0.000001149 -0.000008116 0.000002798 -0.000002912 -0.000006919 -0.000000534 0.000007629 0.000002887 -0.000001376 -0.000001617 0.000002156 -0.000004293 0.000001145 -0.000003668 -0.000001917 0.000001506 0.000001982 0.000003827 -0.000005054 -0.000000803 0.000001371 -0.000001356 -0.000002742 0.000006993 0.000005092 -0.000003818 0.000000494 -0.000000882 0.000006497 0.000001079 0.000004338 0.000002450 -0.000004117 0.000002411 -0.000000475 -0.000003760 0.000002147 -0.000002039 0.000002686 -0.000003552 0.000000297 0.000005623 0.000001793 0.000004524 -0.000003715 -0.000002340 0.000008744 0.000000726 0.000001497 0.000003838 0.000004103 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8971,2.3953,.1753;-5.395,-.4068,.0931;.0617,-2.0267,1.3449;-.6862,-2.7974,-.6365;1.6731,-.3033,-.5663;1.6505,1.8337,.1547;-1.1441,1.8328,-.1138;3.0769,.145,-.4974;3.8837,-.6988,.5381;2.9856,1.5996,-.0172;3.7114,.1298,-1.8946;3.3493,-.5255,1.9664;3.9283,-2.1848,.1661;.9439,.6722,-.1676;-.5248,.6429,-.0658;-1.232,-.5621,.0243;-2.6259,-.5219,-.0075;-3.2726,.7068,-.0769;-2.4757,1.8557,-.1058;-.5767,-1.9002,.1752;-4.7694,.8489,-.1188;-6.8198,-.3133,.0416;4.9015,-.295,.4997;3.6918,-.8764,-2.3131;3.165,.7937,-2.569;4.7473,.4704,-1.8326;2.3124,-.8636,2.0411;3.9471,-1.1222,2.6604;3.3977,.5139,2.3022;2.9285,-2.6261,.2059;4.56,-2.7203,.8803;4.3392,-2.3547,-.8309;1.237,2.7043,.4647;-3.1933,-1.4418,.0462;-2.9406,2.8364,-.1288;-5.0902,1.5696,.6465;-5.0656,1.259,-1.0953;.4968,-2.8963,1.3837;-7.1968,.3618,.8194;-7.2116,-1.3162,.2118;-7.1537,.047,-.939; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization CONF46 water EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8971,2.3953,.1753;-5.395,-.4068,.0931;.0617,-2.0267,1.3449;-.6862,-2.7974,-.6365;1.6731,-.3033,-.5663;1.6505,1.8337,.1547;-1.1441,1.8328,-.1138;3.0769,.145,-.4974;3.8837,-.6988,.5381;2.9856,1.5996,-.0172;3.7114,.1298,-1.8946;3.3493,-.5255,1.9664;3.9283,-2.1848,.1661;.9439,.6722,-.1676;-.5248,.6429,-.0658;-1.232,-.5621,.0243;-2.6259,-.5219,-.0075;-3.2726,.7068,-.0769;-2.4757,1.8557,-.1058;-.5767,-1.9002,.1752;-4.7694,.8489,-.1188;-6.8198,-.3133,.0416;4.9015,-.295,.4997;3.6918,-.8764,-2.3131;3.165,.7937,-2.569;4.7473,.4704,-1.8326;2.3124,-.8636,2.0411;3.9471,-1.1222,2.6604;3.3977,.5139,2.3022;2.9285,-2.6261,.2059;4.56,-2.7203,.8803;4.3392,-2.3547,-.8309;1.237,2.7043,.4647;-3.1933,-1.4418,.0462;-2.9406,2.8364,-.1288;-5.0902,1.5696,.6465;-5.0656,1.259,-1.0953;.4968,-2.8963,1.3837;-7.1968,.3618,.8194;-7.2116,-1.3162,.2118;-7.1537,.047,-.939; Optimization CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2251 1.4188 1.4287 1.3385 0.9732 1.2148 1.4753 1.2815 1.3664 1.3972 1.0124 1.3423 1.3318 1.5605 1.5345 1.5346 1.5349 1.5325 1.0957 1.0899 1.0927 1.0922 1.0932 1.0931 1.0934 1.0935 1.0935 1.0917 1.4725 1.4001 1.3948 1.4976 1.3902 1.0821 1.3985 1.5042 1.0856 1.099 1.0998 1.0968 1.0901 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 112.1118 109.4214 107.1936 108.824 125.7992 125.3768 118.4423 111.0213 104.2433 110.3546 109.6122 112.6474 108.5965 112.1161 112.2268 104.9345 110.2096 108.329 108.7752 126.577 128.3581 105.0648 110.5661 110.4341 109.7146 108.3614 109.0679 108.6518 111.0321 109.7999 112.1872 107.8508 108.3628 107.4463 110.8442 109.4568 112.5499 107.863 108.3377 107.6297 114.6358 125.0219 120.3282 116.1087 122.1545 121.6933 118.5888 123.6714 117.7327 119.436 119.8942 120.653 117.5182 123.2152 119.2665 123.7643 116.3277 119.9072 123.8529 112.4073 123.5813 110.5502 110.3486 110.1142 109.4502 109.1401 107.1661 110.9483 107.015 110.9334 109.3925 109.1019 109.4111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 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-177.8873 1.7761 7.4072 129.158 -113.8488 -172.4689 -50.7181 66.2751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00119 0.00255 0.00284 0.00302 0.00457 0.00502 0.00542 0.00586 0.00827 0.00900 0.01582 0.01618 0.01807 0.01988 0.02096 0.02541 0.02628 0.02780 0.02988 0.03445 0.03648 0.03761 0.03895 0.04207 0.04385 0.04439 0.04461 0.04526 0.04566 0.04606 0.04752 0.04970 0.05944 0.06320 0.06628 0.07065 0.08426 0.08429 0.08518 0.09462 0.10608 0.11863 0.11885 0.11960 0.12151 0.12197 0.12968 0.13290 0.14025 0.14057 0.14136 0.14384 0.14935 0.15157 0.15254 0.15697 0.16192 0.17581 0.18025 0.18114 0.18285 0.18336 0.18534 0.19221 0.19375 0.20043 0.20451 0.20787 0.21844 0.22408 0.22960 0.23386 0.24094 0.24422 0.25806 0.26479 0.27157 0.28752 0.29396 0.30982 0.31398 0.31648 0.31999 0.32288 0.32733 0.32885 0.33041 0.33155 0.33221 0.33296 0.33460 0.33534 0.33850 0.34012 0.34066 0.34076 0.34350 0.34636 0.34841 0.35003 0.35554 0.36500 0.36623 0.38969 0.40266 0.40638 0.43999 0.44710 0.45966 0.49247 0.49889 0.50075 0.54522 0.66198 0.75377 0.80518 Angle between quadratic step and forces= 76.47 degrees. 1 2 0.00024552 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.31508 2.68112 2.69994 2.52948 1.83909 2.29566 2.78789 2.42168 2.58213 2.64036 1.91309 2.53657 2.51679 2.94883 2.89988 2.90004 2.90045 2.89609 2.07051 2.05960 2.06493 2.06404 2.06581 2.06570 2.06626 2.06650 2.06650 2.06293 2.78267 2.64585 2.63581 2.83001 2.62718 2.04489 2.64273 2.84246 2.05153 2.07684 2.07834 2.07257 2.06004 2.07256 1.95672 1.90976 1.87088 1.89934 2.19561 2.18824 2.06721 1.93769 1.81939 1.92605 1.91309 1.96607 1.89537 1.95680 1.95873 1.83145 1.92352 1.89070 1.89848 2.20919 2.24027 1.83373 1.92974 1.92744 1.91488 1.89126 1.90359 1.89633 1.93788 1.91637 1.95804 1.88235 1.89129 1.87529 1.93460 1.91038 1.96437 1.88257 1.89085 1.87849 2.00077 2.18204 2.10012 2.02648 2.13200 2.12395 2.06977 2.15847 2.05482 2.08455 2.09255 2.10579 2.05108 2.15051 2.08159 2.16009 2.03030 2.09278 2.16164 1.96188 2.15690 1.92947 1.92595 1.92186 1.91027 1.90485 1.87040 1.93641 1.86776 1.93615 1.90926 1.90419 1.90958 -3.12755 1.03996 -1.02133 -1.06146 3.14003 1.05809 0.11274 -3.10632 2.02750 -0.03093 -2.06302 0.03630 -3.12925 -3.13902 0.00385 0.00228 -3.13804 -0.02646 3.13787 3.11543 -0.00343 3.07304 -0.02732 -0.02304 3.12423 -1.10480 1.07115 3.12993 0.89586 3.07181 -1.15260 3.00825 -1.09899 0.95979 -3.12467 0.01562 1.08326 -2.05964 -1.07132 2.06896 -1.04875 1.04430 3.13414 1.12778 -3.06236 -0.97252 -3.03293 -0.93988 1.14996 1.07291 -3.13028 -1.04629 -1.12240 0.95760 3.04159 3.08562 -1.11756 0.96643 -1.13532 3.07344 0.98540 1.05890 -1.01553 -3.10357 3.12930 1.05487 -1.03317 -2.72886 0.37171 0.38750 -2.79512 0.05925 -3.06493 -3.03882 0.12018 -0.04120 3.12617 3.08403 -0.03179 1.14939 -2.06942 -1.97493 1.08944 -0.00477 3.13895 3.11085 -0.02862 0.03891 -3.10855 -3.10472 0.03100 0.12928 2.25423 -1.98704 -3.01015 -0.88520 1.15672 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00009 -0.00005 0.00001 -0.00004 -0.00003 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00008 0.00006 -0.00012 -0.00013 -0.00013 -0.00012 -0.00009 -0.00005 0.00001 -0.00006 0.00001 -0.00005 0.00002 0.00003 -0.00039 -0.00038 -0.00003 0.00003 0.00038 0.00044 -0.00006 0.00002 -0.00000 -0.00000 -0.00008 -0.00004 -0.00008 -0.00011 -0.00007 -0.00011 -0.00011 -0.00007 -0.00010 -0.00002 -0.00003 -0.00000 -0.00002 0.00004 0.00003 -0.00006 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 -0.00010 -0.00011 -0.00012 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 -0.00009 0.00016 0.00017 0.00017 0.00020 0.00020 0.00021 0.00025 0.00025 0.00025 0.00024 0.00016 0.00018 0.00010 -0.00000 -0.00000 0.00008 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00023 -0.00020 -0.00023 -0.00020 0.00003 0.00006 0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 -0.00036 -0.00040 -0.00035 -0.00034 -0.00038 -0.00032 -0.00002 0.00007 0.00005 -0.00009 0.00000 0.00007 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00010 -0.00007 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00007 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00000 0.00003 -0.00006 -0.00003 0.00006 0.00003 -0.00003 -0.00006 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00009 -0.00005 0.00001 -0.00004 -0.00003 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00008 0.00006 -0.00012 -0.00013 -0.00013 -0.00012 -0.00009 -0.00005 0.00001 -0.00006 0.00001 -0.00005 0.00002 0.00003 -0.00039 -0.00038 -0.00003 0.00003 0.00038 0.00044 -0.00006 0.00002 -0.00000 -0.00000 -0.00008 -0.00004 -0.00008 -0.00011 -0.00007 -0.00011 -0.00011 -0.00007 -0.00010 -0.00002 -0.00003 -0.00000 -0.00002 0.00004 0.00003 -0.00006 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 -0.00010 -0.00011 -0.00012 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 -0.00009 0.00016 0.00017 0.00017 0.00020 0.00020 0.00021 0.00025 0.00025 0.00025 0.00024 0.00016 0.00018 0.00010 -0.00000 -0.00000 0.00008 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00023 -0.00020 -0.00023 -0.00020 0.00003 0.00006 0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 -0.00036 -0.00040 -0.00035 -0.00034 -0.00038 -0.00032 2.31506 2.68118 2.69999 2.52939 1.83910 2.29573 2.78786 2.42167 2.58215 2.64031 1.91309 2.53659 2.51680 2.94893 2.89981 2.90004 2.90045 2.89609 2.07050 2.05959 2.06492 2.06402 2.06579 2.06569 2.06625 2.06648 2.06649 2.06292 2.78267 2.64583 2.63582 2.82994 2.62718 2.04488 2.64270 2.84247 2.05153 2.07683 2.07831 2.07255 2.06003 2.07254 1.95670 1.90979 1.87091 1.89935 2.19557 2.18827 2.06720 1.93770 1.81939 1.92608 1.91303 1.96604 1.89542 1.95682 1.95869 1.83139 1.92355 1.89071 1.89850 2.20917 2.24029 1.83372 1.92973 1.92741 1.91488 1.89127 1.90361 1.89634 1.93787 1.91633 1.95804 1.88237 1.89131 1.87530 1.93458 1.91038 1.96434 1.88257 1.89088 1.87850 2.00074 2.18202 2.10017 2.02648 2.13198 2.12396 2.06979 2.15848 2.05479 2.08454 2.09256 2.10579 2.05108 2.15054 2.08157 2.16011 2.03027 2.09278 2.16161 1.96197 2.15685 1.92948 1.92591 1.92183 1.91026 1.90487 1.87044 1.93640 1.86778 1.93614 1.90926 1.90419 1.90959 -3.12749 1.04003 -1.02127 -1.06157 3.13991 1.05796 0.11262 -3.10641 2.02744 -0.03092 -2.06308 0.03630 -3.12930 -3.13900 0.00389 0.00189 -3.13841 -0.02648 3.13789 3.11581 -0.00300 3.07298 -0.02731 -0.02304 3.12423 -1.10488 1.07111 3.12985 0.89575 3.07174 -1.15271 3.00814 -1.09905 0.95968 -3.12469 0.01559 1.08326 -2.05966 -1.07128 2.06899 -1.04880 1.04424 3.13407 1.12774 -3.06240 -0.97257 -3.03303 -0.93999 1.14984 1.07289 -3.13030 -1.04633 -1.12242 0.95757 3.04154 3.08556 -1.11763 0.96634 -1.13515 3.07361 0.98557 1.05910 -1.01533 -3.10336 3.12954 1.05511 -1.03292 -2.72862 0.37186 0.38768 -2.79502 0.05925 -3.06493 -3.03874 0.12026 -0.04122 3.12616 3.08400 -0.03180 1.14916 -2.06962 -1.97516 1.08924 -0.00474 3.13901 3.11087 -0.02857 0.03889 -3.10858 -3.10477 0.03095 0.12892 2.25383 -1.98738 -3.01049 -0.88557 1.15640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001447 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.383446e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 22 10 21 22 20 38 20 8 14 10 14 33 15 19 9 10 11 12 13 23 24 25 26 27 28 29 30 31 32 15 16 17 20 18 34 19 21 35 36 37 39 40 41 1.2251 1.4188 1.4287 1.3385 0.9732 1.2148 1.4753 1.2815 1.3664 1.3972 1.0124 1.3423 1.3318 1.5605 1.5345 1.5346 1.5349 1.5325 1.0957 1.0899 1.0927 1.0922 1.0932 1.0931 1.0934 1.0935 1.0935 1.0917 1.4725 1.4001 1.3948 1.4976 1.3902 1.0821 1.3985 1.5042 1.0856 1.099 1.0998 1.0968 1.0901 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 21 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 1 1 6 8 8 8 24 24 25 9 9 9 27 27 28 9 9 9 30 30 31 5 5 6 7 7 14 15 15 17 16 16 18 17 17 19 7 7 18 3 3 4 2 2 2 18 18 36 2 2 2 39 39 40 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 38 14 14 33 33 19 9 10 11 10 11 11 12 13 23 13 23 23 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 6 15 15 14 16 16 17 20 20 18 34 34 19 21 21 18 35 35 4 16 16 18 36 37 36 37 37 39 40 41 40 41 41 112.1118 109.4214 107.1936 108.824 125.7992 125.3768 118.4423 111.0213 104.2433 110.3546 109.6122 112.6474 108.5965 112.1161 112.2268 104.9345 110.2096 108.329 108.7752 126.577 128.3581 105.0648 110.5661 110.4341 109.7146 108.3614 109.0679 108.6518 111.0321 109.7999 112.1872 107.8508 108.3628 107.4463 110.8442 109.4568 112.5499 107.863 108.3377 107.6297 114.6358 125.0219 120.3282 116.1087 122.1545 121.6933 118.5888 123.6714 117.7327 119.436 119.8942 120.653 117.5182 123.2152 119.2665 123.7643 116.3277 119.9072 123.8529 112.4073 123.5813 110.5502 110.3486 110.1142 109.4502 109.1401 107.1661 110.9483 107.015 110.9334 109.3925 109.1019 109.4111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 22 22 22 21 21 21 38 38 14 14 14 8 8 14 14 33 33 10 10 33 33 19 19 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 23 23 23 8 8 8 12 12 12 23 23 23 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 34 34 17 17 21 21 17 17 17 19 19 2 2 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 18 36 37 39 40 41 4 16 9 10 11 6 15 1 8 1 8 5 15 5 15 14 16 18 35 12 13 23 12 13 23 12 13 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 16 7 16 17 20 17 20 18 34 18 34 3 4 3 4 19 21 19 21 7 35 7 35 2 36 37 2 36 -179.1952 59.585 -58.5181 -60.8169 179.9106 60.6238 6.4593 -177.979 116.1672 -1.7722 -118.2022 2.0797 -179.293 -179.8526 0.2206 0.1304 -179.7964 -1.5159 179.7865 178.501 -0.1966 176.0723 -1.5654 -1.3201 179.0054 -63.3002 61.3725 179.3315 51.3292 176.002 -66.039 172.3599 -62.9673 54.9917 -179.0302 0.8947 62.0663 -118.0087 -61.382 118.5429 -60.0889 59.8341 179.573 64.617 -175.4601 -55.7211 -173.7742 -53.8512 65.8877 61.473 -179.3516 -59.948 -64.3089 54.8665 174.2701 176.7932 -64.0314 55.3722 -65.0488 176.0951 56.4593 60.6704 -58.1856 -177.8215 179.2955 60.4395 -59.1964 -156.3523 21.2971 22.202 -160.1485 3.395 -175.6076 -174.1118 6.8855 -2.3605 179.1164 176.7017 -1.8214 65.8553 -118.5691 -113.1553 62.4204 -0.2732 179.8486 178.2384 -1.6397 2.2296 -178.107 -177.8873 1.7761 7.4072 129.158 -113.8488 -172.4689 -50.7181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 81 81 1847.8737281293 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0452248156 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.705724 0.000000 5.969226 5.828089 0.000000 6.973452 5.331082 2.253692 0.000000 3.574679 7.099550 3.036382 3.433909 0.000000 2.315802 7.393418 4.340924 5.247219 2.255485 0.000000 5.080659 4.809276 4.298538 4.682094 3.564297 2.807420 0.000000 2.487766 8.510405 4.147507 4.778909 1.475288 2.304751 4.562123 0.000000 3.115271 9.293985 4.125798 5.164081 2.502617 3.398236 5.666812 1.560453 0.000000 1.225086 8.618196 4.853316 5.761898 2.375992 1.366405 4.137443 1.534549 2.529300 0.000000 3.074367 9.336250 5.335286 5.430470 2.471147 3.369066 5.444951 1.534634 2.575721 2.492379 0.000000 3.469756 8.943557 3.667203 5.312423 3.045364 3.425603 5.484527 2.567918 1.534854 2.929706 3.932995 0.000000 4.580210 9.491602 4.045387 4.723615 3.026977 4.619235 6.476784 2.567676 1.532543 3.904350 3.106609 2.515879 0.000000 3.436214 6.435402 3.217127 3.862031 1.281499 1.397217 2.389510 2.221808 3.319624 2.247511 3.306931 3.431414 4.144907 0.000000 4.762519 4.984607 3.075809 3.491069 2.444683 2.489651 1.342293 3.661497 4.647538 3.638780 4.642548 4.528120 5.280110 1.472526 0.000000 5.922524 4.166473 2.358533 2.393962 2.975799 3.750433 2.400527 4.397617 5.143279 4.739548 5.347715 4.976151 5.411271 2.508988 1.400125 0.000000 7.147883 2.773353 3.363944 3.055472 4.340651 4.884933 2.784224 5.762536 6.534808 5.999183 6.644332 6.292808 6.764044 3.767639 2.403094 1.394810 0.000000 7.370095 2.402855 4.539889 4.391125 5.071425 5.055690 2.408279 6.388167 7.318902 6.321870 7.239677 7.038715 7.763551 4.217621 2.748559 2.405047 1.390244 0.000000 6.401741 3.698735 4.859560 5.013470 4.699510 4.134438 1.331830 5.823346 6.883445 5.468062 6.667721 6.625352 7.576951 3.619141 2.297476 2.721989 2.384342 1.398475 0.000000 6.202029 5.045154 1.338546 1.214812 2.856808 4.347724 3.786944 4.240726 4.633573 4.997552 5.176125 4.528978 4.513923 3.007802 2.555020 1.497576 2.476347 3.758707 4.218015 0.000000 8.808286 1.418785 5.809538 5.498762 6.560014 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4.961804 3.850942 4.957235 6.313483 8.613731 4.735534 5.153967 4.070700 4.752934 4.046186 5.177622 3.583650 5.598259 6.375014 6.074112 0.000000 8.063058 2.433292 3.552990 2.930774 5.035187 5.848321 3.866255 6.490693 7.132898 6.887191 7.342434 6.879899 7.161245 4.650944 3.388136 2.149645 1.082112 2.153542 3.378024 2.659633 2.785400 3.797991 8.188230 7.300052 7.229418 8.380911 5.884486 7.610648 7.235739 6.237349 7.902121 7.638123 6.082137 0.000000 6.858612 4.073320 5.902133 6.089347 5.597777 4.707817 2.057872 6.602290 7.714499 6.054954 7.395463 7.433434 8.513586 4.446888 3.263676 3.806927 3.375246 2.155982 1.085622 5.302463 2.700945 4.999799 8.467538 7.908540 6.885163 8.222236 6.781836 8.419682 7.174797 8.024771 9.389024 8.968571 4.221604 4.289225 0.000000 9.037368 2.074899 6.321577 6.333369 7.121801 6.763711 4.027262 8.368950 9.256766 8.103092 9.273491 8.795280 9.780519 6.154531 4.712611 4.451584 3.297682 2.138056 2.735552 5.712544 1.099019 2.627283 10.165231 9.584628 8.893200 10.204427 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10.910305 12.235476 9.665363 11.392014 10.698830 10.574723 12.154169 11.965826 8.760238 4.458536 5.013812 2.434448 3.002263 8.374072 0.000000 11.712362 2.035001 7.395233 6.744979 8.976053 9.405433 6.843802 10.415964 11.117289 10.608429 11.217848 10.734878 11.173796 8.403020 6.973457 6.029892 4.659185 4.437572 5.708830 6.660708 3.280443 1.090126 12.159526 11.200603 10.948010 12.263269 9.708697 11.425885 10.967097 10.224360 11.873848 11.644155 9.359892 4.023681 5.966773 3.607970 3.598068 7.955508 1.784717 0.000000 11.352318 2.088995 7.847129 7.071814 8.841565 9.049953 6.323407 10.240605 11.160730 10.298852 10.907333 10.912487 11.358334 8.158260 6.712670 6.030337 4.657501 4.030074 5.084190 6.949100 2.645837 1.096752 12.145553 10.971134 10.473298 11.942014 9.965810 11.728180 11.047851 10.493146 12.172790 11.741601 8.912632 4.344122 5.117382 3.014966 2.419459 8.519857 1.786900 1.784920 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.6095028 0.1484833 0.1299527 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.31D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 3.63D-07 NBFU= 596 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.58021214328 -1048.58021214 1 1.044256126782e+03 -6.143194944643e+03 2.202518719593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323840134 LenY= 11323455114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12744 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 2.66D+02 8.09D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 5.66D+01 9.14D-01. 123 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 4.51D-01 5.83D-02. 123 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 1.93D-03 3.53D-03. 123 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 5.13D-06 1.46D-04. 105 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 1.03D-08 7.69D-06. 44 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 1.76D-11 4.83D-07. 3 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 2.60D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 767 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.740 -9.914 313.604 1.974 -18.711 228.827 370.736 -9.429 331.440 1.754 -25.283 237.688 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28830.600S 2024-08-22T12:11:30.000 -19.18307 -19.13947 -19.13548 -19.12123 -14.36710 -14.33700 -14.31204 -10.33332 -10.29380 -10.26827 -10.24431 -10.22892 -10.22373 -10.22226 -10.21923 -10.20845 -10.20825 -10.20662 -10.18122 -10.16356 -10.15128 -10.15117 -1.12775 -1.07125 -1.04691 -1.04055 -1.01250 -0.97064 -0.89504 -0.84006 -0.82803 -0.80238 -0.75617 -0.73123 -0.70014 -0.68888 -0.67952 -0.65864 -0.63355 -0.62609 -0.61197 -0.60479 -0.56761 -0.55001 -0.53195 -0.51859 -0.51189 -0.50499 -0.48808 -0.48667 -0.48098 -0.47309 -0.45944 -0.45760 -0.44828 -0.44321 -0.43140 -0.42645 -0.42161 -0.41627 -0.41036 -0.40190 -0.38951 -0.38565 -0.38431 -0.37946 -0.37421 -0.36211 -0.34719 -0.34202 -0.33874 -0.33709 -0.33164 -0.32538 -0.31629 -0.30277 -0.28844 -0.28630 -0.27335 -0.26842 -0.25686 -0.07437 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2.61812 2.62529 2.63506 2.64498 2.66443 2.66879 2.67205 2.69509 2.71075 2.71558 2.72660 2.73217 2.74694 2.75321 2.77578 2.78565 2.79631 2.80245 2.81889 2.82564 2.84171 2.84459 2.85713 2.86811 2.87750 2.88900 2.89729 2.90022 2.90775 2.91613 2.92325 2.94127 2.95368 2.97637 2.98371 2.99348 3.00045 3.01628 3.02539 3.02981 3.03061 3.04772 3.05922 3.07173 3.07843 3.10248 3.10829 3.15194 3.17715 3.18979 3.20818 3.21401 3.22562 3.23959 3.25389 3.28680 3.28902 3.32391 3.33908 3.34766 3.36706 3.38477 3.42465 3.47583 3.49862 3.52575 3.56862 3.58237 3.60145 3.64592 3.66527 3.72657 3.77179 3.77756 3.78219 3.80065 3.80837 3.81196 3.81669 3.82443 3.82988 3.83479 3.85794 3.86742 3.92667 3.94356 3.95571 3.97921 4.02663 4.03644 4.07740 4.09722 4.10652 4.17832 4.20417 4.26086 4.28355 4.30358 4.34136 4.44998 4.47663 4.60916 4.86338 4.91883 5.02884 5.09093 5.10477 5.11059 5.16406 5.17549 5.26545 5.27059 5.39783 5.41803 5.60419 5.68306 5.80084 5.86493 23.65786 23.79397 23.80980 23.84281 23.85597 23.89196 23.91586 23.92931 23.93886 23.98046 23.99447 24.00229 24.03524 24.05060 24.11916 35.57688 35.67746 35.75183 49.88666 49.92205 49.99017 50.04793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.503470 -0.297598 -0.098290 -0.332127 0.138841 -0.245671 -0.001096 0.519368 0.003348 0.007796 -0.347808 -0.500320 -0.662296 -0.309306 -0.898221 0.119717 0.612381 0.559666 -0.476674 -0.416011 -0.195580 -0.240764 0.169904 0.176895 0.175229 0.182107 0.159179 0.160547 0.151945 0.156683 0.157134 0.156210 0.378756 0.186978 0.175942 0.188545 0.197205 0.316205 0.153486 0.166939 0.154223 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N C C C C C C C C C C C C C C C -0.503470 -0.297598 0.217915 -0.332127 0.138841 0.133086 -0.001096 0.519368 0.173252 0.007796 0.186423 -0.028650 -0.192268 -0.309306 -0.898221 0.119717 0.799360 0.559666 -0.300732 -0.416011 0.190169 0.233884 -0.00000 2.99633834e+00 -2.44057028e-01 8.69262257e-01 3.80740434e+02 -9.91363962e+00 3.13603997e+02 1.97418657e+00 -1.87114229e+01 2.28826604e+02 -6.6351 -0.0008 -0.0007 0.0003 3.9264 6.4254 17.9217 25.4161 41.1881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9416 23.7911 41.0317 49.7158 65.3728 77.6594 91.2316 98.2599 124.5821 130.1909 158.1610 168.5236 187.2238 196.0666 222.9985 225.3210 235.0593 248.8507 276.9475 287.3266 297.2756 314.9950 332.1647 356.2721 377.8051 404.7744 408.2520 439.9484 458.5587 488.2690 533.2872 555.8171 565.8941 603.1913 608.6484 643.7602 649.2965 674.7365 710.5932 740.3542 742.7227 762.9725 785.0706 820.2158 867.0762 905.0047 913.5071 942.0741 947.1770 952.5553 972.7515 974.1492 977.8367 981.8265 1035.0425 1064.3804 1068.5361 1098.7265 1114.6970 1123.7245 1134.3328 1161.4680 1173.9753 1187.9339 1192.7500 1211.3387 1214.7469 1234.7073 1266.8664 1277.5722 1290.4284 1301.3715 1323.1958 1341.4091 1349.1377 1351.1122 1397.9609 1403.2481 1405.0433 1413.5814 1423.6914 1450.9125 1467.6205 1471.6758 1473.0949 1478.1636 1478.8350 1482.7511 1490.0180 1492.4363 1493.4443 1498.8876 1500.4759 1599.8154 1632.6090 1704.0655 1709.8999 1735.7885 2981.3519 2996.6650 3009.4300 3026.6694 3029.1230 3030.9152 3040.9513 3052.7205 3088.4740 3090.4663 3100.3974 3103.3974 3108.5346 3124.2469 3131.2656 3169.3106 3208.0491 3592.7761 3707.3901 4.9405 2.9980 3.5234 2.7436 4.8974 3.3929 4.4315 4.4699 5.2221 5.4764 6.3537 4.5189 4.9943 4.0266 1.1838 1.1576 1.2162 1.1036 4.1751 2.8380 3.5915 3.7282 4.0600 4.0229 3.0193 6.0262 4.0067 3.0081 3.6520 3.7194 1.3242 2.9500 1.3812 4.3253 3.9884 6.0213 4.0256 5.1946 5.2969 4.8411 5.3454 7.6541 6.9551 7.8337 2.6073 3.1726 1.4263 1.2391 3.2387 2.1737 1.4738 1.4463 3.6219 4.8375 1.7893 2.1753 2.0207 2.5917 3.1057 4.0658 2.8182 2.4603 1.2729 2.3055 2.1100 2.3184 2.1169 2.5619 2.3554 1.0887 6.1876 1.8750 4.1094 1.4179 1.7901 1.4257 1.2438 1.2883 2.1040 1.2218 2.2955 2.2558 1.1870 1.0441 1.0562 1.0432 1.0489 1.0729 1.0437 1.1875 1.2222 1.1254 1.9973 7.2040 5.3787 11.5966 10.3797 10.9652 1.0558 1.0346 1.1043 1.0393 1.0779 1.0370 1.0360 1.1064 1.1023 1.1018 1.1021 1.1018 1.1029 1.1007 1.1020 1.0919 1.0926 1.0813 1.0648 0.0008 0.0010 0.0035 0.0040 0.0123 0.0121 0.0217 0.0254 0.0478 0.0547 0.0936 0.0756 0.1031 0.0912 0.0347 0.0346 0.0396 0.0403 0.1887 0.1380 0.1870 0.2180 0.2639 0.3009 0.2539 0.5817 0.3935 0.3430 0.4525 0.5224 0.2219 0.5370 0.2606 0.9272 0.8705 1.4702 0.9999 1.3934 1.5758 1.5634 1.7373 2.6252 2.5256 3.1051 1.1549 1.5310 0.7013 0.6479 1.7119 1.1621 0.8216 0.8087 2.0404 2.7475 1.1294 1.4520 1.3594 1.8434 2.2736 3.0249 2.1365 1.9555 1.0336 1.9169 1.7686 2.0044 1.8404 2.3012 2.2273 1.0469 6.0708 1.8709 4.2392 1.5032 1.9197 1.5334 1.4322 1.4946 2.4473 1.4384 2.7414 2.7980 1.5064 1.3324 1.3504 1.3429 1.3515 1.3898 1.3653 1.5584 1.6061 1.4898 2.6494 10.8633 8.4467 19.8405 17.8804 19.4652 5.5293 5.4741 5.8925 5.6096 5.8271 5.6129 5.6445 6.0748 6.1952 6.2002 6.2416 6.2524 6.2790 6.3299 6.3662 6.4621 6.6248 8.2236 8.6229 1.1588 9.9792 1.7222 9.0656 1.4396 1.5747 0.8427 1.5494 5.1454 8.2337 7.2828 0.8324 1.8641 4.6310 10.1227 0.4391 1.2139 0.6465 3.9143 5.6766 4.6097 3.2507 1.3420 0.9815 3.9324 8.5944 8.2478 0.8963 11.5387 9.0230 172.5121 36.0494 195.3170 22.4822 37.0791 63.9377 3.1671 51.8050 3.5674 10.8949 34.1717 20.6040 68.1088 19.8475 11.9288 6.6250 45.3929 6.3416 14.5471 15.6663 0.7128 1.8731 5.4750 58.8946 1.6580 50.3785 143.4158 61.8994 252.4796 304.4186 63.9818 130.7233 2.4127 55.7453 25.2363 133.3163 1.4482 36.3119 32.2051 9.3303 104.7414 1.4004 111.5243 11.1786 112.4781 71.7550 19.1587 52.6458 115.9038 6.8719 187.8807 155.7842 5.4341 14.1914 20.3673 5.5300 1.3172 13.8543 18.4065 35.7848 72.9285 29.6359 77.6422 30.2335 2.5844 1232.3045 648.6828 343.3366 41.9630 87.7071 51.7275 40.5242 33.4353 28.8251 27.3595 65.3716 22.4072 69.9972 46.3121 59.6195 42.7608 33.0973 23.7110 22.3029 0.2460 214.3661 211.5495 0.00 -0.01 -0.01 -0.02 0.00 0.22 0.05 0.07 -0.13 -0.06 -0.07 -0.21 -0.02 0.01 -0.00 0.01 -0.02 -0.06 -0.00 -0.00 -0.03 -0.02 0.01 0.04 0.04 -0.01 0.11 -0.00 -0.01 -0.01 -0.08 0.07 0.06 0.11 -0.07 0.09 0.03 0.01 0.17 -0.00 -0.01 -0.05 -0.00 -0.01 -0.07 -0.01 -0.01 -0.10 -0.01 -0.00 -0.08 -0.00 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 -0.01 -0.15 -0.00 0.01 -0.02 -0.01 0.02 0.23 0.03 0.00 0.15 -0.10 0.09 0.10 -0.12 0.09 0.01 -0.08 0.08 0.10 0.11 -0.08 0.05 0.15 -0.08 0.14 0.11 -0.08 0.06 0.03 0.00 0.14 0.06 -0.00 0.22 -0.02 0.05 0.19 0.02 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0.01 0.04 -0.02 -0.01 0.30 0.10 0.01 -0.00 -0.05 -0.04 -0.00 -0.05 -0.03 -0.03 -0.04 -0.00 -0.03 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.06 -0.05 0.02 -0.00 0.04 0.04 -0.03 0.10 0.03 0.04 0.21 -0.07 -0.09 -0.02 -0.00 -0.09 -0.03 -0.01 -0.06 -0.01 0.07 0.10 -0.20 0.03 0.14 0.09 -0.03 -0.16 -0.01 -0.01 0.35 -0.01 0.13 0.30 0.15 -0.05 0.42 0.17 -0.04 -0.05 0.00 0.07 -0.04 0.00 0.04 0.04 -0.01 -0.05 -0.00 0.11 0.09 0.03 -0.02 0.09 -0.12 -0.11 0.02 -0.05 0.19 0.09 -0.07 0.12 -0.04 0.02 0.03 0.08 0.02 0.01 0.10 0.00 0.00 -0.09 0.02 -0.03 0.02 0.00 0.02 0.03 -0.02 0.00 -0.02 0.02 0.00 -0.03 0.00 -0.01 -0.15 -0.02 -0.00 0.02 -0.01 -0.00 0.02 0.01 0.01 0.04 -0.05 -0.04 0.04 0.07 0.08 -0.01 -0.11 -0.03 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.09 0.01 -0.00 -0.03 0.01 -0.00 0.02 0.00 -0.00 -0.02 0.00 -0.01 -0.12 0.01 0.00 0.01 0.01 -0.01 0.10 0.01 -0.01 0.17 0.01 -0.05 0.10 -0.05 -0.05 0.01 -0.06 -0.06 0.05 -0.05 -0.03 0.07 0.05 0.16 -0.07 0.06 0.06 0.01 0.17 0.09 0.03 -0.13 0.01 -0.14 -0.08 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 305.13756 0.99987 -0.01617 9.6E-4 0.01615 0.99978 0.01302 -0.00117 -0.013 0.99991 asymmetric 1 0.02925 0.00713 0.00624 0.60950 0.14848 0.12995 866979.8 24.38 34.23 59.04 71.53 94.06 111.73 131.26 141.37 179.25 187.32 227.56 242.47 269.37 282.10 320.85 324.19 338.20 358.04 398.47 413.40 427.71 453.21 477.91 512.60 543.58 582.38 587.38 632.99 659.76 702.51 767.28 799.70 814.20 867.86 875.71 926.23 934.19 970.80 1022.39 1065.20 1068.61 1097.75 1129.54 1180.11 1247.53 1302.10 1314.33 1355.43 1362.78 1370.51 1399.57 1401.58 1406.89 1412.63 1489.20 1531.41 1537.39 1580.82 1603.80 1616.79 1632.05 1671.09 1689.09 1709.17 1716.10 1742.85 1747.75 1776.47 1822.74 1838.14 1856.64 1872.38 1903.78 1929.99 1941.11 1943.95 2011.35 2018.96 2021.54 2033.83 2048.37 2087.54 2111.58 2117.41 2119.45 2126.75 2127.71 2133.35 2143.80 2147.28 2148.73 2156.56 2158.85 2301.78 2348.96 2451.77 2460.16 2497.41 4289.50 4311.53 4329.90 4354.70 4358.23 4360.81 4375.25 4392.18 4443.63 4446.49 4460.78 4465.10 4472.49 4495.09 4505.19 4559.93 4615.67 5169.20 5334.11 0.330215 0.352336 0.353280 0.277262 -1048.249997 -1048.227877 -1048.226932 -1048.302950 221.094 81.824 159.993 0.000 0.000 0.000 0.889 2.981 43.043 0.889 2.981 34.568 219.316 75.862 82.382 1 0.593 1.986 6.964 2 0.593 1.985 6.290 3 0.594 1.981 5.209 4 0.595 1.978 4.829 5 0.597 1.971 4.288 6 0.599 1.964 3.949 7 0.602 1.955 3.633 8 0.604 1.950 3.489 9 0.610 1.928 3.028 10 0.612 1.923 2.943 11 0.621 1.893 2.572 12 0.625 1.881 2.452 13 0.632 1.857 2.255 14 0.636 1.845 2.170 15 0.649 1.806 1.935 16 0.650 1.802 1.916 17 0.655 1.787 1.840 18 0.662 1.765 1.739 19 0.678 1.716 1.552 20 0.684 1.697 1.490 21 0.691 1.679 1.432 22 0.702 1.645 1.336 23 0.714 1.611 1.250 24 0.732 1.562 1.138 25 0.748 1.517 1.048 26 0.770 1.460 0.945 27 0.773 1.452 0.933 28 0.800 1.383 0.827 29 0.817 1.342 0.770 30 0.844 1.276 0.688 31 0.888 1.176 0.580 32 0.911 1.127 0.532 33 0.922 1.105 0.512 34 0.962 1.025 0.444 35 0.968 1.013 0.435 0.227402e+25 24.356795 56.083593 0.135628e+10 9.132349 21.028010 0.100000e+01 0.000000 0.000000 0.209506e+09 8.321197 19.160265 0.800293e+07 6.903249 15.895318 Optimization CONF46 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6159 -0.6203 2.2094 7.9542 -105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508 19.7224 -10.8942 -8.8281 -31.0413 3.9023 9.5508 328.4393 25.9015 2.6904 50.5213 37.5445 -20.5560 -3.9817 -8.3502 30.6668 -11.3840 -7264.6169 -1793.8797 -647.4373 -523.5033 68.2135 -166.5534 88.4605 5.8254 9.0985 -1867.1704 -1530.4416 -411.9884 53.3194 20.5940 -12.3863 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8971,2.3953,.1753;-5.395,-.4068,.0931;.0617,-2.0267,1.3449;-.6862,-2.7974,-.6365;1.6731,-.3033,-.5663;1.6505,1.8337,.1547;-1.1441,1.8328,-.1138;3.0769,.145,-.4974;3.8837,-.6988,.5381;2.9856,1.5996,-.0172;3.7114,.1298,-1.8946;3.3493,-.5255,1.9664;3.9283,-2.1848,.1661;.9439,.6722,-.1676;-.5248,.6429,-.0658;-1.232,-.5621,.0243;-2.6259,-.5219,-.0075;-3.2726,.7068,-.0769;-2.4757,1.8557,-.1058;-.5767,-1.9002,.1752;-4.7694,.8489,-.1188;-6.8198,-.3133,.0416;4.9015,-.295,.4997;3.6918,-.8764,-2.3131;3.165,.7937,-2.569;4.7473,.4704,-1.8326;2.3124,-.8636,2.0411;3.9471,-1.1222,2.6604;3.3977,.5139,2.3022;2.9285,-2.6261,.2059;4.56,-2.7203,.8803;4.3392,-2.3547,-.8309;1.237,2.7043,.4647;-3.1933,-1.4418,.0462;-2.9406,2.8364,-.1288;-5.0902,1.5696,.6465;-5.0656,1.259,-1.0953;.4968,-2.8963,1.3837;-7.1968,.3618,.8194;-7.2116,-1.3162,.2118;-7.1537,.047,-.939; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 81 81 1847.8737281293 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0452248156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.705724 0.000000 5.969226 5.828089 0.000000 6.973452 5.331082 2.253692 0.000000 3.574679 7.099550 3.036382 3.433909 0.000000 2.315802 7.393418 4.340924 5.247219 2.255485 0.000000 5.080659 4.809276 4.298538 4.682094 3.564297 2.807420 0.000000 2.487766 8.510405 4.147507 4.778909 1.475288 2.304751 4.562123 0.000000 3.115271 9.293985 4.125798 5.164081 2.502617 3.398236 5.666812 1.560453 0.000000 1.225086 8.618196 4.853316 5.761898 2.375992 1.366405 4.137443 1.534549 2.529300 0.000000 3.074367 9.336250 5.335286 5.430470 2.471147 3.369066 5.444951 1.534634 2.575721 2.492379 0.000000 3.469756 8.943557 3.667203 5.312423 3.045364 3.425603 5.484527 2.567918 1.534854 2.929706 3.932995 0.000000 4.580210 9.491602 4.045387 4.723615 3.026977 4.619235 6.476784 2.567676 1.532543 3.904350 3.106609 2.515879 0.000000 3.436214 6.435402 3.217127 3.862031 1.281499 1.397217 2.389510 2.221808 3.319624 2.247511 3.306931 3.431414 4.144907 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2.908635 10.360730 6.187656 6.452285 3.413633 3.924120 6.286448 2.163092 2.780824 2.770299 1.092241 4.168827 3.422822 4.156791 5.562972 6.345580 7.660283 8.213235 7.554656 6.164052 9.677249 11.744135 2.459472 1.777263 1.774942 0.000000 4.075866 7.962937 2.627403 4.460998 2.742557 3.357474 4.884882 2.836490 2.180634 3.279828 4.293487 1.093180 2.805728 3.018268 3.841667 4.089215 5.357270 6.176127 5.910168 3.592066 7.599380 9.364724 3.066411 4.567476 4.972564 4.765926 0.000000 4.307040 9.714864 4.200622 5.928141 4.031577 4.504523 6.507589 3.512026 2.165028 3.937243 4.729801 1.093122 2.711236 4.498493 5.526793 5.838344 7.119137 7.934863 7.600805 5.219770 9.358805 11.110285 2.502773 4.986049 5.623895 4.833580 1.767081 0.000000 2.883086 9.112630 4.301190 6.023187 3.445375 3.066989 5.310770 2.841919 2.195191 2.593798 4.226009 1.093420 3.482472 3.485084 4.583637 5.270780 6.533844 7.084487 6.488114 5.113485 8.524986 10.497216 2.482906 4.829088 4.884705 4.349699 1.773056 1.762719 0.000000 5.113987 8.615031 3.142477 3.715488 2.750967 4.639587 6.047304 2.862752 2.176510 4.231930 3.552456 2.772853 1.093544 3.867372 4.762892 4.647872 5.943401 7.045650 7.027674 3.579654 8.452142 10.020211 3.068090 3.160602 4.410293 4.129365 2.617923 3.053419 3.804471 0.000000 5.206303 10.250542 4.575097 5.461540 4.033470 5.452611 7.365828 3.508166 2.158936 4.684601 4.067342 2.731736 1.093546 5.067826 6.169349 6.239993 7.566853 8.602896 8.450578 5.249245 10.038661 11.661705 2.478690 3.788307 5.117755 4.192301 3.137845 2.469429 3.719264 1.767856 0.000000 4.875437 9.970078 4.810273 5.048564 3.374349 5.073778 6.936536 2.820056 2.196261 4.257978 2.774536 3.485785 1.091658 4.596697 5.764460 5.914614 7.249068 8.238919 8.043316 5.038271 9.681763 11.377639 2.515757 2.191149 3.783067 3.025020 3.818287 3.723113 4.351027 1.771644 1.763707 0.000000 2.693536 7.334878 4.953578 5.931236 3.209129 1.012365 2.600691 3.295583 4.311750 2.123737 4.279841 4.141113 5.588854 2.148242 2.763046 4.118152 5.055004 4.961804 3.850942 4.957235 6.313483 8.613731 4.735534 5.153967 4.070700 4.752934 4.046186 5.177622 3.583650 5.598259 6.375014 6.074112 0.000000 8.063058 2.433292 3.552990 2.930774 5.035187 5.848321 3.866255 6.490693 7.132898 6.887191 7.342434 6.879899 7.161245 4.650944 3.388136 2.149645 1.082112 2.153542 3.378024 2.659633 2.785400 3.797991 8.188230 7.300052 7.229418 8.380911 5.884486 7.610648 7.235739 6.237349 7.902121 7.638123 6.082137 0.000000 6.858612 4.073320 5.902133 6.089347 5.597777 4.707817 2.057872 6.602290 7.714499 6.054954 7.395463 7.433434 8.513586 4.446888 3.263676 3.806927 3.375246 2.155982 1.085622 5.302463 2.700945 4.999799 8.467538 7.908540 6.885163 8.222236 6.781836 8.419682 7.174797 8.024771 9.389024 8.968571 4.221604 4.289225 0.000000 9.037368 2.074899 6.321577 6.333369 7.121801 6.763711 4.027262 8.368950 9.256766 8.103092 9.273491 8.795280 9.780519 6.154531 4.712611 4.451584 3.297682 2.138056 2.735552 5.712544 1.099019 2.627283 10.165231 9.584628 8.893200 10.204427 7.916066 9.642321 8.712055 9.060706 10.563272 10.319631 6.430676 3.609244 2.612788 0.000000 9.123274 2.072619 6.560406 5.986984 6.937561 6.855492 4.082965 8.240062 9.305393 8.130206 8.885312 9.130678 9.712882 6.108919 4.696613 4.389304 3.210480 2.134693 2.835920 5.634264 1.099810 2.615755 10.212804 9.095852 8.374386 9.872083 8.293225 10.050072 9.150139 8.982863 10.601343 10.078561 6.651661 3.478870 2.817425 1.769438 0.000000 6.404892 6.525126 0.973207 2.343156 3.451111 5.021428 5.224931 4.409635 4.124954 5.326340 5.498925 3.754588 3.709937 3.916721 3.958633 3.207100 4.162255 5.415175 5.799634 1.898724 6.634557 7.874374 5.191337 5.287184 6.029841 6.304442 2.803631 4.084343 4.570400 2.715366 4.097980 4.467839 5.723541 4.185902 6.853307 7.190424 7.372407 0.000000 11.297051 2.089180 7.659373 7.381603 9.002069 8.993464 6.298418 10.360028 11.134689 10.291453 11.243145 10.645343 11.431486 8.206201 6.736335 6.088053 4.728408 4.040032 5.037505 7.025497 2.647557 1.096755 12.120336 11.397702 10.910305 12.235476 9.665363 11.392014 10.698830 10.574723 12.154169 11.965826 8.760238 4.458536 5.013812 2.434448 3.002263 8.374072 0.000000 11.712362 2.035001 7.395233 6.744979 8.976053 9.405433 6.843802 10.415964 11.117289 10.608429 11.217848 10.734878 11.173796 8.403020 6.973457 6.029892 4.659185 4.437572 5.708830 6.660708 3.280443 1.090126 12.159526 11.200603 10.948010 12.263269 9.708697 11.425885 10.967097 10.224360 11.873848 11.644155 9.359892 4.023681 5.966773 3.607970 3.598068 7.955508 1.784717 0.000000 11.352318 2.088995 7.847129 7.071814 8.841565 9.049953 6.323407 10.240605 11.160730 10.298852 10.907333 10.912487 11.358334 8.158260 6.712670 6.030337 4.657501 4.030074 5.084190 6.949100 2.645837 1.096752 12.145553 10.971134 10.473298 11.942014 9.965810 11.728180 11.047851 10.493146 12.172790 11.741601 8.912632 4.344122 5.117382 3.014966 2.419459 8.519857 1.786900 1.784920 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8929,-2.4327,.3929;5.3767,.4232,.0484;-.1029,2.1301,1.062;.6549,2.6694,-.9908;-1.6847,.1798,-.6449;-1.6508,-1.8574,.3225;1.1457,-1.8631,.0758;-3.0854,-.2698,-.5338;-3.9074,.6825,.3895;-2.9864,-1.657,.1147;-3.7086,-.4245,-1.9276;-3.3833,.6831,1.8321;-3.9609,2.1141,-.1549;-.951,-.7355,-.129;.5165,-.6814,-.0209;1.2133,.5322,-.068;2.6076,.501,-.0848;3.2647,-.7215,-.0047;2.4774,-1.8729,.0959;.546,1.8728,-.0801;4.763,-.8542,-.0189;6.8025,.3371,.0185;-4.9216,.2679,.3915;-3.6937,.5257,-2.4613;-3.1514,-1.1581,-2.5153;-4.7422,-.7647,-1.8335;-2.3498,1.0369,1.874;-3.9915,1.3518,2.4468;-3.4261,-.3102,2.2874;-2.965,2.5659,-.16;-4.6026,2.7241,.4869;-4.365,2.162,-1.1678;-1.2329,-2.6818,.7356;3.1672,1.4258,-.1356;2.9503,-2.8454,.1917;5.0832,-1.4771,.828;5.0703,-1.3735,-.9383;-.5453,2.9944,.9952;7.1786,-.2386,.8729;7.1849,1.3565,.0724;7.1473,-.1329,-.9106; 0.6095028 0.1484833 0.1299527 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.31D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 3.63D-07 NBFU= 596 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.58021214321 -1048.58021214 1 1.044256124332e+03 -6.143194945454e+03 2.202518722854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323840134 LenY= 11323455114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT244.700S 2024-08-22T12:12:02.000 -19.18307 -19.13947 -19.13548 -19.12123 -14.36710 -14.33700 -14.31204 -10.33332 -10.29380 -10.26827 -10.24431 -10.22892 -10.22373 -10.22226 -10.21923 -10.20845 -10.20825 -10.20662 -10.18122 -10.16356 -10.15128 -10.15117 -1.12775 -1.07125 -1.04691 -1.04055 -1.01250 -0.97064 -0.89504 -0.84006 -0.82803 -0.80238 -0.75617 -0.73123 -0.70014 -0.68888 -0.67952 -0.65864 -0.63355 -0.62609 -0.61197 -0.60479 -0.56761 -0.55001 -0.53195 -0.51859 -0.51189 -0.50499 -0.48808 -0.48667 -0.48098 -0.47309 -0.45944 -0.45760 -0.44828 -0.44321 -0.43140 -0.42645 -0.42161 -0.41627 -0.41036 -0.40190 -0.38951 -0.38565 -0.38431 -0.37946 -0.37421 -0.36211 -0.34719 -0.34202 -0.33874 -0.33709 -0.33164 -0.32538 -0.31629 -0.30277 -0.28844 -0.28630 -0.27335 -0.26842 -0.25686 -0.07437 -0.05491 -0.01979 -0.00664 0.00293 0.01410 0.01535 0.02289 0.02531 0.03092 0.03157 0.03769 0.04245 0.04504 0.04710 0.05312 0.05415 0.05557 0.05895 0.07022 0.07445 0.07614 0.07895 0.08407 0.08539 0.08772 0.09319 0.09432 0.10185 0.10310 0.10860 0.11093 0.11715 0.11828 0.12305 0.12484 0.12851 0.13014 0.13201 0.13882 0.14050 0.14602 0.14955 0.15644 0.16107 0.16204 0.16324 0.16677 0.16781 0.17088 0.17494 0.18007 0.18359 0.18532 0.18930 0.19352 0.19525 0.19746 0.20034 0.20382 0.20691 0.20810 0.21399 0.21740 0.21890 0.21981 0.22189 0.22388 0.22600 0.23164 0.23304 0.23632 0.24003 0.24430 0.24609 0.24662 0.25043 0.25347 0.25387 0.25968 0.26548 0.26740 0.26942 0.27309 0.27515 0.27873 0.27985 0.28235 0.28376 0.28820 0.29204 0.29255 0.29475 0.30174 0.30420 0.30873 0.30993 0.31139 0.31413 0.31536 0.32264 0.32706 0.33188 0.33463 0.34189 0.34492 0.34910 0.35429 0.36046 0.36385 0.36488 0.36954 0.37461 0.37784 0.38057 0.38351 0.38740 0.39769 0.40499 0.41107 0.41405 0.42429 0.43057 0.43176 0.44260 0.44366 0.45001 0.45780 0.46527 0.47328 0.48130 0.48186 0.48837 0.49636 0.50243 0.50921 0.51829 0.52257 0.53327 0.54143 0.54443 0.54742 0.55613 0.56473 0.56825 0.57414 0.58184 0.58709 0.58906 0.59860 0.60369 0.61015 0.62063 0.62276 0.62945 0.63976 0.64025 0.65169 0.65404 0.65806 0.66390 0.67097 0.67539 0.68053 0.68211 0.68476 0.68800 0.69619 0.70328 0.70445 0.71158 0.71204 0.71927 0.72444 0.72833 0.73079 0.73954 0.74555 0.75553 0.76277 0.76832 0.77147 0.77632 0.77949 0.78322 0.78655 0.80105 0.81052 0.81193 0.82400 0.83790 0.84645 0.85333 0.85867 0.88297 0.88839 0.90135 0.90832 0.91579 0.91879 0.93110 0.93843 0.95248 0.95537 0.96304 0.96616 0.98070 0.99027 0.99189 1.00661 1.01372 1.02167 1.03476 1.04760 1.05188 1.05273 1.06658 1.08200 1.09143 1.10213 1.11090 1.12588 1.12860 1.13922 1.15046 1.15860 1.16300 1.18101 1.18302 1.19442 1.19865 1.20320 1.20937 1.21535 1.22020 1.22971 1.24433 1.25005 1.26342 1.27461 1.28248 1.29188 1.30235 1.30914 1.32030 1.33904 1.35679 1.36461 1.36693 1.38198 1.39177 1.39677 1.42182 1.44203 1.44518 1.45035 1.45473 1.47329 1.48682 1.49158 1.49714 1.50450 1.52440 1.53437 1.54501 1.54788 1.55118 1.55567 1.56221 1.56251 1.56967 1.57051 1.57985 1.58455 1.59630 1.59764 1.60182 1.61229 1.61845 1.62330 1.63148 1.63724 1.64520 1.65140 1.66172 1.66954 1.67466 1.68089 1.68891 1.69863 1.70179 1.70857 1.71274 1.72123 1.73333 1.74678 1.75790 1.76234 1.76930 1.78112 1.79437 1.79963 1.80614 1.80792 1.82100 1.82861 1.84222 1.84879 1.85647 1.87349 1.87831 1.88900 1.89078 1.91599 1.92809 1.93649 1.94882 1.96160 1.96578 1.97985 1.99038 2.01050 2.02022 2.02302 2.03441 2.04726 2.06864 2.08107 2.08836 2.09977 2.11437 2.11613 2.12379 2.13641 2.15986 2.16453 2.17302 2.18451 2.19278 2.20512 2.21787 2.23494 2.24285 2.24756 2.28240 2.28888 2.29963 2.32425 2.34128 2.36250 2.36695 2.38924 2.40558 2.42058 2.42918 2.43719 2.45477 2.47879 2.48992 2.49061 2.49909 2.51222 2.51542 2.52289 2.52513 2.52813 2.54017 2.54362 2.55065 2.56059 2.56970 2.58417 2.59275 2.60124 2.60541 2.61812 2.62529 2.63506 2.64498 2.66443 2.66879 2.67205 2.69509 2.71075 2.71558 2.72660 2.73217 2.74694 2.75321 2.77578 2.78565 2.79631 2.80245 2.81889 2.82564 2.84171 2.84459 2.85713 2.86811 2.87750 2.88900 2.89729 2.90022 2.90775 2.91613 2.92325 2.94127 2.95368 2.97637 2.98371 2.99348 3.00045 3.01628 3.02539 3.02981 3.03061 3.04772 3.05922 3.07173 3.07843 3.10248 3.10829 3.15194 3.17715 3.18979 3.20818 3.21401 3.22562 3.23959 3.25389 3.28680 3.28902 3.32391 3.33908 3.34766 3.36706 3.38477 3.42465 3.47583 3.49862 3.52575 3.56862 3.58237 3.60145 3.64592 3.66527 3.72657 3.77179 3.77756 3.78219 3.80065 3.80837 3.81196 3.81669 3.82443 3.82988 3.83479 3.85794 3.86742 3.92667 3.94356 3.95571 3.97921 4.02663 4.03644 4.07740 4.09722 4.10652 4.17832 4.20417 4.26086 4.28355 4.30358 4.34136 4.44998 4.47663 4.60916 4.86338 4.91883 5.02884 5.09093 5.10477 5.11059 5.16406 5.17549 5.26545 5.27059 5.39783 5.41803 5.60419 5.68306 5.80084 5.86493 23.65786 23.79397 23.80980 23.84281 23.85597 23.89196 23.91586 23.92931 23.93886 23.98046 23.99447 24.00229 24.03524 24.05060 24.11916 35.57688 35.67746 35.75183 49.88666 49.92205 49.99017 50.04793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.503470 -0.297598 -0.098290 -0.332127 0.138842 -0.245671 -0.001096 0.519369 0.003348 0.007796 -0.347808 -0.500320 -0.662296 -0.309306 -0.898221 0.119717 0.612381 0.559666 -0.476674 -0.416011 -0.195580 -0.240764 0.169904 0.176895 0.175229 0.182107 0.159179 0.160547 0.151945 0.156683 0.157134 0.156210 0.378757 0.186978 0.175942 0.188545 0.197205 0.316205 0.153486 0.166939 0.154223 -0.00000 7.6159 -0.6203 2.2094 7.9542 -105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508 19.7224 -10.8942 -8.8281 -31.0413 3.9023 9.5508 328.4393 25.9015 2.6904 50.5213 37.5446 -20.5560 -3.9817 -8.3502 30.6668 -11.3840 -7264.6170 -1793.8798 -647.4373 -523.5032 68.2135 -166.5534 88.4605 5.8254 9.0985 -1867.1704 -1530.4416 -411.9884 53.3194 20.5939 -12.3863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.5802121 RMSD=4.616e-09 Dipole=-3.0001834,0.3686021,0.8100881 Quadrupole=14.2901356,-9.3607994,-4.9293362,-23.396843,-0.0655932,-6.9148819 PG=C01 [X(C15H19N3O4)] 0 3.8970576422 2.3952770035 0.1753430498 0 -5.3950223006 -0.4067865259 0.0930653713 0 0.0616712613 -2.0266689438 1.3449019997 0 -0.6861816413 -2.7974020594 -0.6364648584 0 1.6730801853 -0.3032692189 -0.5663471069 0 1.6504633854 1.8337395657 0.1546899926 0 -1.1440894586 1.8328386399 -0.1137854954 0 3.0769269225 0.1449840154 -0.4973714084 0 3.8837085064 -0.6987735321 0.5380953062 0 2.9856440371 1.5996005943 -0.0171640471 0 3.7113896076 0.129779852 -1.8946288232 0 3.3493216069 -0.5255329183 1.9664493234 0 3.9282696038 -2.1848173495 0.1661049343 0 0.943923375 0.6722070522 -0.1675804543 0 -0.5247861088 0.6429190879 -0.065760694 0 -1.2320137399 -0.5621021697 0.0242571782 0 -2.6258843018 -0.521919276 -0.0074642483 0 -3.2725806138 0.7067961888 -0.0769012463 0 -2.4756997959 1.8556542488 -0.1058342864 0 -0.5766616466 -1.900185564 0.1751849656 0 -4.7694341938 0.8488872 -0.1187689342 0 -6.8197814402 -0.3133006464 0.0416220787 0 4.9015185078 -0.2949509908 0.499659725 0 3.6918247339 -0.8763978317 -2.3130740019 0 3.1650161202 0.7936959624 -2.5689563303 0 4.7473188812 0.4703605704 -1.8326191984 0 2.3124262665 -0.8636391159 2.0411115819 0 3.9471253701 -1.1222163765 2.6603629645 0 3.3977083746 0.5139440983 2.3021765732 0 2.9284897681 -2.6260578405 0.2059360344 0 4.5599510702 -2.7203070868 0.8802981981 0 4.3391713023 -2.3546579945 -0.8309057259 0 1.2369948641 2.7042701791 0.4646949981 0 -3.1933112135 -1.4417651113 0.0461670424 0 -2.9405897335 2.8364315527 -0.1288180512 0 -5.0901723274 1.5695820879 0.6464552134 0 -5.0655534684 1.2590140783 -1.0953404158 0 0.4968189393 -2.8963078961 1.3837106217 0 -7.1967863086 0.3617790128 0.8194440245 0 -7.2116222043 -1.3162372584 0.2117793502 0 -7.1536827402 0.0469715734 -0.938978975 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8971,2.3953,.1753;-5.395,-.4068,.0931;.0617,-2.0267,1.3449;-.6862,-2.7974,-.6365;1.6731,-.3033,-.5663;1.6505,1.8337,.1547;-1.1441,1.8328,-.1138;3.0769,.145,-.4974;3.8837,-.6988,.5381;2.9856,1.5996,-.0172;3.7114,.1298,-1.8946;3.3493,-.5255,1.9664;3.9283,-2.1848,.1661;.9439,.6722,-.1676;-.5248,.6429,-.0658;-1.232,-.5621,.0243;-2.6259,-.5219,-.0075;-3.2726,.7068,-.0769;-2.4757,1.8557,-.1058;-.5767,-1.9002,.1752;-4.7694,.8489,-.1188;-6.8198,-.3133,.0416;4.9015,-.295,.4997;3.6918,-.8764,-2.3131;3.165,.7937,-2.569;4.7473,.4704,-1.8326;2.3124,-.8636,2.0411;3.9471,-1.1222,2.6604;3.3977,.5139,2.3022;2.9285,-2.6261,.2059;4.56,-2.7203,.8803;4.3392,-2.3547,-.8309;1.237,2.7043,.4647;-3.1933,-1.4418,.0462;-2.9406,2.8364,-.1288;-5.0902,1.5696,.6465;-5.0656,1.259,-1.0953;.4968,-2.8963,1.3837;-7.1968,.3618,.8194;-7.2116,-1.3162,.2118;-7.1537,.047,-.939; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 81 81 1847.8737281293 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0452248156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.705724 0.000000 5.969226 5.828089 0.000000 6.973452 5.331082 2.253692 0.000000 3.574679 7.099550 3.036382 3.433909 0.000000 2.315802 7.393418 4.340924 5.247219 2.255485 0.000000 5.080659 4.809276 4.298538 4.682094 3.564297 2.807420 0.000000 2.487766 8.510405 4.147507 4.778909 1.475288 2.304751 4.562123 0.000000 3.115271 9.293985 4.125798 5.164081 2.502617 3.398236 5.666812 1.560453 0.000000 1.225086 8.618196 4.853316 5.761898 2.375992 1.366405 4.137443 1.534549 2.529300 0.000000 3.074367 9.336250 5.335286 5.430470 2.471147 3.369066 5.444951 1.534634 2.575721 2.492379 0.000000 3.469756 8.943557 3.667203 5.312423 3.045364 3.425603 5.484527 2.567918 1.534854 2.929706 3.932995 0.000000 4.580210 9.491602 4.045387 4.723615 3.026977 4.619235 6.476784 2.567676 1.532543 3.904350 3.106609 2.515879 0.000000 3.436214 6.435402 3.217127 3.862031 1.281499 1.397217 2.389510 2.221808 3.319624 2.247511 3.306931 3.431414 4.144907 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0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8929,-2.4327,.3929;5.3767,.4232,.0484;-.1029,2.1301,1.062;.6549,2.6694,-.9908;-1.6847,.1798,-.6449;-1.6508,-1.8574,.3225;1.1457,-1.8631,.0758;-3.0854,-.2698,-.5338;-3.9074,.6825,.3895;-2.9864,-1.657,.1147;-3.7086,-.4245,-1.9276;-3.3833,.6831,1.8321;-3.9609,2.1141,-.1549;-.951,-.7355,-.129;.5165,-.6814,-.0209;1.2133,.5322,-.068;2.6076,.501,-.0848;3.2647,-.7215,-.0047;2.4774,-1.8729,.0959;.546,1.8728,-.0801;4.763,-.8542,-.0189;6.8025,.3371,.0185;-4.9216,.2679,.3915;-3.6937,.5257,-2.4613;-3.1514,-1.1581,-2.5153;-4.7422,-.7647,-1.8335;-2.3498,1.0369,1.874;-3.9915,1.3518,2.4468;-3.4261,-.3102,2.2874;-2.965,2.5659,-.16;-4.6026,2.7241,.4869;-4.365,2.162,-1.1678;-1.2329,-2.6818,.7356;3.1672,1.4258,-.1356;2.9503,-2.8454,.1917;5.0832,-1.4771,.828;5.0703,-1.3735,-.9383;-.5453,2.9944,.9952;7.1786,-.2386,.8729;7.1849,1.3565,.0724;7.1473,-.1329,-.9106; 0.6095028 0.1484833 0.1299527 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.31D-06 NBF= 598 NBsUse= 596 1.00D-06 EigRej= 3.63D-07 NBFU= 596 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.58021214321 -1048.58021214 1 1.044256124332e+03 -6.143194945454e+03 2.202518722854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323840134 LenY= 11323455114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3062 287.92 0.0051 0.000 80 82 0.67536 80 84 0.11063 -1048.42196050 2 Singlet-A 4.4574 278.15 0.2178 0.000 78 82 0.18929 81 82 0.66161 3 Singlet-A 4.6306 267.75 0.0402 0.000 78 82 0.57213 79 82 -0.29692 81 82 -0.18156 81 83 -0.13091 4 Singlet-A 4.7593 260.51 0.0728 0.000 76 82 -0.18958 79 82 -0.29771 81 83 0.59104 5 Singlet-A 4.8388 256.23 0.0258 0.000 76 82 -0.14184 78 82 0.30613 79 82 0.55217 81 83 0.25339 6 Singlet-A 5.0033 247.81 0.0081 0.000 76 82 0.13568 77 82 0.22986 77 83 -0.12543 78 83 0.53616 79 83 -0.27177 80 83 0.13031 7 Singlet-A 5.1817 239.27 0.0367 0.000 76 83 0.12937 77 82 0.47284 78 83 -0.14324 79 83 0.29321 80 83 0.34402 8 Singlet-A 5.1909 238.85 0.0761 0.000 76 82 -0.11185 76 83 -0.11634 77 82 -0.34824 78 83 0.13102 79 83 0.13643 80 83 0.53461 81 83 -0.10722 9 Singlet-A 5.2883 234.45 0.0071 0.000 78 83 0.31262 79 83 0.56050 80 83 -0.24783 10 Singlet-A 5.4295 228.35 0.1489 0.000 75 82 0.16122 76 82 0.49376 77 82 -0.17721 77 83 -0.22698 78 83 -0.14191 80 84 0.15053 80 85 0.10114 81 83 0.13733 81 84 -0.15888 PT11756.400S 2024-08-22T12:36:36.000 -19.18307 -19.13947 -19.13548 -19.12123 -14.36710 -14.33700 -14.31204 -10.33332 -10.29380 -10.26827 -10.24431 -10.22892 -10.22373 -10.22226 -10.21923 -10.20845 -10.20825 -10.20662 -10.18122 -10.16356 -10.15128 -10.15117 -1.12775 -1.07125 -1.04691 -1.04055 -1.01250 -0.97064 -0.89504 -0.84006 -0.82803 -0.80238 -0.75617 -0.73123 -0.70014 -0.68888 -0.67952 -0.65864 -0.63355 -0.62609 -0.61197 -0.60479 -0.56761 -0.55001 -0.53195 -0.51859 -0.51189 -0.50499 -0.48808 -0.48667 -0.48098 -0.47309 -0.45944 -0.45760 -0.44828 -0.44321 -0.43140 -0.42645 -0.42161 -0.41627 -0.41036 -0.40190 -0.38951 -0.38565 -0.38431 -0.37946 -0.37421 -0.36211 -0.34719 -0.34202 -0.33874 -0.33709 -0.33164 -0.32538 -0.31629 -0.30277 -0.28844 -0.28630 -0.27335 -0.26842 -0.25686 -0.07437 -0.05491 -0.01979 -0.00664 0.00293 0.01410 0.01535 0.02289 0.02531 0.03092 0.03157 0.03769 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1.52440 1.53437 1.54501 1.54788 1.55118 1.55567 1.56221 1.56251 1.56967 1.57051 1.57985 1.58455 1.59630 1.59764 1.60182 1.61229 1.61845 1.62330 1.63148 1.63724 1.64520 1.65140 1.66172 1.66954 1.67466 1.68089 1.68891 1.69863 1.70179 1.70857 1.71274 1.72123 1.73333 1.74678 1.75790 1.76234 1.76930 1.78112 1.79437 1.79963 1.80614 1.80792 1.82100 1.82861 1.84222 1.84879 1.85647 1.87349 1.87831 1.88900 1.89078 1.91599 1.92809 1.93649 1.94882 1.96160 1.96578 1.97985 1.99038 2.01050 2.02022 2.02302 2.03441 2.04726 2.06864 2.08107 2.08836 2.09977 2.11437 2.11613 2.12379 2.13641 2.15986 2.16453 2.17302 2.18451 2.19278 2.20512 2.21787 2.23494 2.24285 2.24756 2.28240 2.28888 2.29963 2.32425 2.34128 2.36250 2.36695 2.38924 2.40558 2.42058 2.42918 2.43719 2.45477 2.47879 2.48992 2.49061 2.49909 2.51222 2.51542 2.52289 2.52513 2.52813 2.54017 2.54362 2.55065 2.56059 2.56970 2.58417 2.59275 2.60124 2.60541 2.61812 2.62529 2.63506 2.64498 2.66443 2.66879 2.67205 2.69509 2.71075 2.71558 2.72660 2.73217 2.74694 2.75321 2.77578 2.78565 2.79631 2.80245 2.81889 2.82564 2.84171 2.84459 2.85713 2.86811 2.87750 2.88900 2.89729 2.90022 2.90775 2.91613 2.92325 2.94127 2.95368 2.97637 2.98371 2.99348 3.00045 3.01628 3.02539 3.02981 3.03061 3.04772 3.05922 3.07173 3.07843 3.10248 3.10829 3.15194 3.17715 3.18979 3.20818 3.21401 3.22562 3.23959 3.25389 3.28680 3.28902 3.32391 3.33908 3.34766 3.36706 3.38477 3.42465 3.47583 3.49862 3.52575 3.56862 3.58237 3.60145 3.64592 3.66527 3.72657 3.77179 3.77756 3.78219 3.80065 3.80837 3.81196 3.81669 3.82443 3.82988 3.83479 3.85794 3.86742 3.92667 3.94356 3.95571 3.97921 4.02663 4.03644 4.07740 4.09722 4.10652 4.17832 4.20417 4.26086 4.28355 4.30358 4.34136 4.44998 4.47663 4.60916 4.86338 4.91883 5.02884 5.09093 5.10477 5.11059 5.16406 5.17549 5.26545 5.27059 5.39783 5.41803 5.60419 5.68306 5.80084 5.86493 23.65786 23.79397 23.80980 23.84281 23.85597 23.89196 23.91586 23.92931 23.93886 23.98046 23.99447 24.00229 24.03524 24.05060 24.11916 35.57688 35.67746 35.75183 49.88666 49.92205 49.99017 50.04793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.503470 -0.297598 -0.098290 -0.332127 0.138842 -0.245671 -0.001096 0.519369 0.003348 0.007796 -0.347808 -0.500320 -0.662296 -0.309306 -0.898221 0.119717 0.612381 0.559666 -0.476674 -0.416011 -0.195580 -0.240764 0.169904 0.176895 0.175229 0.182107 0.159179 0.160547 0.151945 0.156683 0.157134 0.156210 0.378757 0.186978 0.175942 0.188545 0.197205 0.316205 0.153486 0.166939 0.154223 -0.00000 7.6159 -0.6203 2.2094 7.9542 -105.2588 -135.8754 -133.8093 -31.0413 3.9023 9.5508 19.7224 -10.8942 -8.8281 -31.0413 3.9023 9.5508 328.4393 25.9015 2.6904 50.5213 37.5446 -20.5560 -3.9817 -8.3502 30.6668 -11.3840 -7264.6170 -1793.8798 -647.4373 -523.5032 68.2135 -166.5534 88.4605 5.8254 9.0985 -1867.1704 -1530.4416 -411.9884 53.3194 20.5939 -12.3863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.5802121 RMSD=4.437e-09 PG=C01 [X(C15H19N3O4)] 0 3.8970576422 2.3952770035 0.1753430498 0 -5.3950223006 -0.4067865259 0.0930653713 0 0.0616712613 -2.0266689438 1.3449019997 0 -0.6861816413 -2.7974020594 -0.6364648584 0 1.6730801853 -0.3032692189 -0.5663471069 0 1.6504633854 1.8337395657 0.1546899926 0 -1.1440894586 1.8328386399 -0.1137854954 0 3.0769269225 0.1449840154 -0.4973714084 0 3.8837085064 -0.6987735321 0.5380953062 0 2.9856440371 1.5996005943 -0.0171640471 0 3.7113896076 0.129779852 -1.8946288232 0 3.3493216069 -0.5255329183 1.9664493234 0 3.9282696038 -2.1848173495 0.1661049343 0 0.943923375 0.6722070522 -0.1675804543 0 -0.5247861088 0.6429190879 -0.065760694 0 -1.2320137399 -0.5621021697 0.0242571782 0 -2.6258843018 -0.521919276 -0.0074642483 0 -3.2725806138 0.7067961888 -0.0769012463 0 -2.4756997959 1.8556542488 -0.1058342864 0 -0.5766616466 -1.900185564 0.1751849656 0 -4.7694341938 0.8488872 -0.1187689342 0 -6.8197814402 -0.3133006464 0.0416220787 0 4.9015185078 -0.2949509908 0.499659725 0 3.6918247339 -0.8763978317 -2.3130740019 0 3.1650161202 0.7936959624 -2.5689563303 0 4.7473188812 0.4703605704 -1.8326191984 0 2.3124262665 -0.8636391159 2.0411115819 0 3.9471253701 -1.1222163765 2.6603629645 0 3.3977083746 0.5139440983 2.3021765732 0 2.9284897681 -2.6260578405 0.2059360344 0 4.5599510702 -2.7203070868 0.8802981981 0 4.3391713023 -2.3546579945 -0.8309057259 0 1.2369948641 2.7042701791 0.4646949981 0 -3.1933112135 -1.4417651113 0.0461670424 0 -2.9405897335 2.8364315527 -0.1288180512 0 -5.0901723274 1.5695820879 0.6464552134 0 -5.0655534684 1.2590140783 -1.0953404158 0 0.4968189393 -2.8963078961 1.3837106217 0 -7.1967863086 0.3617790128 0.8194440245 0 -7.2116222043 -1.3162372584 0.2117793502 0 -7.1536827402 0.0469715734 -0.938978975 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8971,2.3953,.1753;-5.395,-.4068,.0931;.0617,-2.0267,1.3449;-.6862,-2.7974,-.6365;1.6731,-.3033,-.5663;1.6505,1.8337,.1547;-1.1441,1.8328,-.1138;3.0769,.145,-.4974;3.8837,-.6988,.5381;2.9856,1.5996,-.0172;3.7114,.1298,-1.8946;3.3493,-.5255,1.9664;3.9283,-2.1848,.1661;.9439,.6722,-.1676;-.5248,.6429,-.0658;-1.232,-.5621,.0243;-2.6259,-.5219,-.0075;-3.2726,.7068,-.0769;-2.4757,1.8557,-.1058;-.5767,-1.9002,.1752;-4.7694,.8489,-.1188;-6.8198,-.3133,.0416;4.9015,-.295,.4997;3.6918,-.8764,-2.3131;3.165,.7937,-2.569;4.7473,.4704,-1.8326;2.3124,-.8636,2.0411;3.9471,-1.1222,2.6604;3.3977,.5139,2.3022;2.9285,-2.6261,.2059;4.56,-2.7203,.8803;4.3392,-2.3547,-.8309;1.237,2.7043,.4647;-3.1933,-1.4418,.0462;-2.9406,2.8364,-.1288;-5.0902,1.5696,.6465;-5.0656,1.259,-1.0953;.4968,-2.8963,1.3837;-7.1968,.3618,.8194;-7.2116,-1.3162,.2118;-7.1537,.047,-.939; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1161 A 1029 A 1029 1485 1161 81 81 1847.8737281293 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0452248156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.705724 0.000000 5.969226 5.828089 0.000000 6.973452 5.331082 2.253692 0.000000 3.574679 7.099550 3.036382 3.433909 0.000000 2.315802 7.393418 4.340924 5.247219 2.255485 0.000000 5.080659 4.809276 4.298538 4.682094 3.564297 2.807420 0.000000 2.487766 8.510405 4.147507 4.778909 1.475288 2.304751 4.562123 0.000000 3.115271 9.293985 4.125798 5.164081 2.502617 3.398236 5.666812 1.560453 0.000000 1.225086 8.618196 4.853316 5.761898 2.375992 1.366405 4.137443 1.534549 2.529300 0.000000 3.074367 9.336250 5.335286 5.430470 2.471147 3.369066 5.444951 1.534634 2.575721 2.492379 0.000000 3.469756 8.943557 3.667203 5.312423 3.045364 3.425603 5.484527 2.567918 1.534854 2.929706 3.932995 0.000000 4.580210 9.491602 4.045387 4.723615 3.026977 4.619235 6.476784 2.567676 1.532543 3.904350 3.106609 2.515879 0.000000 3.436214 6.435402 3.217127 3.862031 1.281499 1.397217 2.389510 2.221808 3.319624 2.247511 3.306931 3.431414 4.144907 0.000000 4.762519 4.984607 3.075809 3.491069 2.444683 2.489651 1.342293 3.661497 4.647538 3.638780 4.642548 4.528120 5.280110 1.472526 0.000000 5.922524 4.166473 2.358533 2.393962 2.975799 3.750433 2.400527 4.397617 5.143279 4.739548 5.347715 4.976151 5.411271 2.508988 1.400125 0.000000 7.147883 2.773353 3.363944 3.055472 4.340651 4.884933 2.784224 5.762536 6.534808 5.999183 6.644332 6.292808 6.764044 3.767639 2.403094 1.394810 0.000000 7.370095 2.402855 4.539889 4.391125 5.071425 5.055690 2.408279 6.388167 7.318902 6.321870 7.239677 7.038715 7.763551 4.217621 2.748559 2.405047 1.390244 0.000000 6.401741 3.698735 4.859560 5.013470 4.699510 4.134438 1.331830 5.823346 6.883445 5.468062 6.667721 6.625352 7.576951 3.619141 2.297476 2.721989 2.384342 1.398475 0.000000 6.202029 5.045154 1.338546 1.214812 2.856808 4.347724 3.786944 4.240726 4.633573 4.997552 5.176125 4.528978 4.513923 3.007802 2.555020 1.497576 2.476347 3.758707 4.218015 0.000000 8.808286 1.418785 5.809538 5.498762 6.560014 6.500754 3.756502 7.886964 8.814965 7.791992 8.694548 8.494196 9.215995 5.716297 4.249973 3.811127 2.546823 1.504165 2.504988 5.022266 0.000000 11.054633 1.428749 7.210309 6.652188 8.514601 8.738857 6.069888 9.921964 10.721929 9.990446 10.716854 10.351843 10.910484 7.828800 6.368112 5.593331 4.199370 3.692869 4.857690 6.443026 2.362272 0.000000 2.889887 10.305172 5.209357 6.226992 3.399890 3.901242 6.438414 2.125264 1.095667 2.743539 2.707290 2.148012 2.151759 4.128337 5.535710 6.157726 7.547879 8.255411 7.708118 5.717737 9.757979 11.730260 0.000000 4.115604 9.411739 5.280334 5.066381 2.730359 4.195457 5.963464 2.172118 2.863134 3.449705 1.089896 4.307521 2.813218 3.814745 5.013836 5.459495 6.734608 7.483977 7.097491 5.045746 8.909797 10.786822 3.116554 0.000000 3.260694 9.044433 5.736157 5.609120 2.727572 3.285393 5.067156 2.172568 3.521044 2.682033 1.092715 4.726969 4.115174 3.273319 4.461318 5.281744 6.467350 6.903661 6.245991 5.365395 8.304334 10.379631 3.690122 1.769807 0.000000 2.908635 10.360730 6.187656 6.452285 3.413633 3.924120 6.286448 2.163092 2.780824 2.770299 1.092241 4.168827 3.422822 4.156791 5.562972 6.345580 7.660283 8.213235 7.554656 6.164052 9.677249 11.744135 2.459472 1.777263 1.774942 0.000000 4.075866 7.962937 2.627403 4.460998 2.742557 3.357474 4.884882 2.836490 2.180634 3.279828 4.293487 1.093180 2.805728 3.018268 3.841667 4.089215 5.357270 6.176127 5.910168 3.592066 7.599380 9.364724 3.066411 4.567476 4.972564 4.765926 0.000000 4.307040 9.714864 4.200622 5.928141 4.031577 4.504523 6.507589 3.512026 2.165028 3.937243 4.729801 1.093122 2.711236 4.498493 5.526793 5.838344 7.119137 7.934863 7.600805 5.219770 9.358805 11.110285 2.502773 4.986049 5.623895 4.833580 1.767081 0.000000 2.883086 9.112630 4.301190 6.023187 3.445375 3.066989 5.310770 2.841919 2.195191 2.593798 4.226009 1.093420 3.482472 3.485084 4.583637 5.270780 6.533844 7.084487 6.488114 5.113485 8.524986 10.497216 2.482906 4.829088 4.884705 4.349699 1.773056 1.762719 0.000000 5.113987 8.615031 3.142477 3.715488 2.750967 4.639587 6.047304 2.862752 2.176510 4.231930 3.552456 2.772853 1.093544 3.867372 4.762892 4.647872 5.943401 7.045650 7.027674 3.579654 8.452142 10.020211 3.068090 3.160602 4.410293 4.129365 2.617923 3.053419 3.804471 0.000000 5.206303 10.250542 4.575097 5.461540 4.033470 5.452611 7.365828 3.508166 2.158936 4.684601 4.067342 2.731736 1.093546 5.067826 6.169349 6.239993 7.566853 8.602896 8.450578 5.249245 10.038661 11.661705 2.478690 3.788307 5.117755 4.192301 3.137845 2.469429 3.719264 1.767856 0.000000 4.875437 9.970078 4.810273 5.048564 3.374349 5.073778 6.936536 2.820056 2.196261 4.257978 2.774536 3.485785 1.091658 4.596697 5.764460 5.914614 7.249068 8.238919 8.043316 5.038271 9.681763 11.377639 2.515757 2.191149 3.783067 3.025020 3.818287 3.723113 4.351027 1.771644 1.763707 0.000000 2.693536 7.334878 4.953578 5.931236 3.209129 1.012365 2.600691 3.295583 4.311750 2.123737 4.279841 4.141113 5.588854 2.148242 2.763046 4.118152 5.055004 4.961804 3.850942 4.957235 6.313483 8.613731 4.735534 5.153967 4.070700 4.752934 4.046186 5.177622 3.583650 5.598259 6.375014 6.074112 0.000000 8.063058 2.433292 3.552990 2.930774 5.035187 5.848321 3.866255 6.490693 7.132898 6.887191 7.342434 6.879899 7.161245 4.650944 3.388136 2.149645 1.082112 2.153542 3.378024 2.659633 2.785400 3.797991 8.188230 7.300052 7.229418 8.380911 5.884486 7.610648 7.235739 6.237349 7.902121 7.638123 6.082137 0.000000 6.858612 4.073320 5.902133 6.089347 5.597777 4.707817 2.057872 6.602290 7.714499 6.054954 7.395463 7.433434 8.513586 4.446888 3.263676 3.806927 3.375246 2.155982 1.085622 5.302463 2.700945 4.999799 8.467538 7.908540 6.885163 8.222236 6.781836 8.419682 7.174797 8.024771 9.389024 8.968571 4.221604 4.289225 0.000000 9.037368 2.074899 6.321577 6.333369 7.121801 6.763711 4.027262 8.368950 9.256766 8.103092 9.273491 8.795280 9.780519 6.154531 4.712611 4.451584 3.297682 2.138056 2.735552 5.712544 1.099019 2.627283 10.165231 9.584628 8.893200 10.204427 7.916066 9.642321 8.712055 9.060706 10.563272 10.319631 6.430676 3.609244 2.612788 0.000000 9.123274 2.072619 6.560406 5.986984 6.937561 6.855492 4.082965 8.240062 9.305393 8.130206 8.885312 9.130678 9.712882 6.108919 4.696613 4.389304 3.210480 2.134693 2.835920 5.634264 1.099810 2.615755 10.212804 9.095852 8.374386 9.872083 8.293225 10.050072 9.150139 8.982863 10.601343 10.078561 6.651661 3.478870 2.817425 1.769438 0.000000 6.404892 6.525126 0.973207 2.343156 3.451111 5.021428 5.224931 4.409635 4.124954 5.326340 5.498925 3.754588 3.709937 3.916721 3.958633 3.207100 4.162255 5.415175 5.799634 1.898724 6.634557 7.874374 5.191337 5.287184 6.029841 6.304442 2.803631 4.084343 4.570400 2.715366 4.097980 4.467839 5.723541 4.185902 6.853307 7.190424 7.372407 0.000000 11.297051 2.089180 7.659373 7.381603 9.002069 8.993464 6.298418 10.360028 11.134689 10.291453 11.243145 10.645343 11.431486 8.206201 6.736335 6.088053 4.728408 4.040032 5.037505 7.025497 2.647557 1.096755 12.120336 11.397702 10.910305 12.235476 9.665363 11.392014 10.698830 10.574723 12.154169 11.965826 8.760238 4.458536 5.013812 2.434448 3.002263 8.374072 0.000000 11.712362 2.035001 7.395233 6.744979 8.976053 9.405433 6.843802 10.415964 11.117289 10.608429 11.217848 10.734878 11.173796 8.403020 6.973457 6.029892 4.659185 4.437572 5.708830 6.660708 3.280443 1.090126 12.159526 11.200603 10.948010 12.263269 9.708697 11.425885 10.967097 10.224360 11.873848 11.644155 9.359892 4.023681 5.966773 3.607970 3.598068 7.955508 1.784717 0.000000 11.352318 2.088995 7.847129 7.071814 8.841565 9.049953 6.323407 10.240605 11.160730 10.298852 10.907333 10.912487 11.358334 8.158260 6.712670 6.030337 4.657501 4.030074 5.084190 6.949100 2.645837 1.096752 12.145553 10.971134 10.473298 11.942014 9.965810 11.728180 11.047851 10.493146 12.172790 11.741601 8.912632 4.344122 5.117382 3.014966 2.419459 8.519857 1.786900 1.784920 0.000000 C15H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;7;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8929,-2.4327,.3929;5.3767,.4232,.0484;-.1029,2.1301,1.062;.6549,2.6694,-.9908;-1.6847,.1798,-.6449;-1.6508,-1.8574,.3225;1.1457,-1.8631,.0758;-3.0854,-.2698,-.5338;-3.9074,.6825,.3895;-2.9864,-1.657,.1147;-3.7086,-.4245,-1.9276;-3.3833,.6831,1.8321;-3.9609,2.1141,-.1549;-.951,-.7355,-.129;.5165,-.6814,-.0209;1.2133,.5322,-.068;2.6076,.501,-.0848;3.2647,-.7215,-.0047;2.4774,-1.8729,.0959;.546,1.8728,-.0801;4.763,-.8542,-.0189;6.8025,.3371,.0185;-4.9216,.2679,.3915;-3.6937,.5257,-2.4613;-3.1514,-1.1581,-2.5153;-4.7422,-.7647,-1.8335;-2.3498,1.0369,1.874;-3.9915,1.3518,2.4468;-3.4261,-.3102,2.2874;-2.965,2.5659,-.16;-4.6026,2.7241,.4869;-4.365,2.162,-1.1678;-1.2329,-2.6818,.7356;3.1672,1.4258,-.1356;2.9503,-2.8454,.1917;5.0832,-1.4771,.828;5.0703,-1.3735,-.9383;-.5453,2.9944,.9952;7.1786,-.2386,.8729;7.1849,1.3565,.0724;7.1473,-.1329,-.9106; 0.6095028 0.1484833 0.1299527 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1029 RedAO= T EigKep= 1.15D-06 NBF= 1029 NBsUse= 1026 1.00D-06 EigRej= 8.55D-07 NBFU= 1026 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1139 1139 1139 1139 1139 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1048.58567383393 -1048.64903660717 -0.063362773237 -1048.64909506949 -0.000058462320 -1048.64931969716 -0.000224627667 -1048.64934921790 -0.000029520746 -1048.64935312801 -0.000003910103 -1048.64935342909 -0.000000301086 -1048.64935345370 -0.000000024610 -1048.64935345580 -0.000000002099 -1048.64935345612 -0.000000000323 -1048.64935345622 -0.000000000098 -1048.64935345622 0.000000000002 -1048.64935346 12 1.043943244088e+03 -6.143245655852e+03 2.202813172183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321905002 LenY= 11320555920 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11664.600S 2024-08-22T13:00:59.000 -19.18208 -19.13937 -19.13352 -19.11969 -14.36522 -14.33535 -14.31035 -10.32974 -10.29061 -10.26574 -10.24189 -10.22693 -10.22155 -10.22030 -10.21721 -10.20648 -10.20638 -10.20474 -10.17997 -10.16202 -10.15002 -10.14994 -1.12381 -1.06737 -1.04414 -1.03680 -1.00881 -0.96732 -0.89232 -0.83759 -0.82579 -0.80047 -0.75456 -0.72929 -0.69790 -0.68719 -0.67843 -0.65698 -0.63145 -0.62433 -0.61028 -0.60241 -0.56558 -0.54799 -0.52979 -0.51656 -0.51014 -0.50310 -0.48691 -0.48577 -0.47934 -0.47151 -0.45778 -0.45608 -0.44737 -0.44220 -0.43049 -0.42492 -0.41996 -0.41491 -0.40959 -0.40109 -0.38858 -0.38509 -0.38340 -0.37807 -0.37368 -0.36111 -0.34639 -0.34131 -0.33820 -0.33660 -0.33099 -0.32418 -0.31538 -0.30184 -0.28777 -0.28523 -0.27285 -0.26736 -0.25599 -0.07368 -0.05429 -0.01848 -0.00526 0.00207 0.01278 0.01456 0.02203 0.02420 0.03001 0.03127 0.03686 0.04113 0.04414 0.04599 0.05194 0.05282 0.05440 0.05760 0.06879 0.07296 0.07481 0.07750 0.08245 0.08371 0.08580 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1.09306 1.09529 1.09971 1.10221 1.10493 1.11230 1.11496 1.12344 1.12853 1.13614 1.14229 1.14612 1.15263 1.15769 1.15918 1.16536 1.16907 1.17275 1.17563 1.17804 1.18910 1.19343 1.19873 1.19986 1.20544 1.21332 1.21439 1.21650 1.22639 1.22796 1.23338 1.23773 1.23921 1.24779 1.24992 1.26323 1.26530 1.26855 1.27408 1.28282 1.28599 1.29588 1.30174 1.31054 1.31185 1.31997 1.32377 1.32901 1.33928 1.34507 1.35043 1.35224 1.35494 1.35949 1.36622 1.36690 1.37247 1.37564 1.38199 1.38624 1.39007 1.39953 1.40371 1.40822 1.41223 1.41819 1.42979 1.43505 1.43801 1.44127 1.44806 1.45416 1.45808 1.46435 1.46619 1.46845 1.47379 1.48040 1.48514 1.49257 1.49626 1.50061 1.50311 1.50837 1.51427 1.52092 1.52825 1.53319 1.54075 1.54330 1.54869 1.55864 1.56352 1.56765 1.57355 1.58218 1.58928 1.59579 1.59844 1.60861 1.62485 1.62855 1.63364 1.64098 1.64513 1.64843 1.65826 1.66402 1.66789 1.67488 1.68404 1.69288 1.70372 1.71292 1.71589 1.73288 1.73841 1.75247 1.75495 1.76282 1.77708 1.78418 1.79296 1.79433 1.80686 1.81263 1.81836 1.82818 1.83153 1.84808 1.85263 1.86921 1.87180 1.88162 1.89285 1.89809 1.90067 1.92128 1.92792 1.92860 1.93590 1.94715 1.96400 1.96955 1.97396 1.98434 1.98782 2.00065 2.00954 2.02516 2.02934 2.03630 2.05129 2.05439 2.06064 2.07205 2.07567 2.08116 2.08837 2.09778 2.10666 2.10800 2.11820 2.12876 2.13720 2.15072 2.15562 2.16485 2.17162 2.17780 2.18024 2.19135 2.19472 2.19870 2.20187 2.21382 2.21981 2.22759 2.23852 2.25195 2.26322 2.27206 2.27782 2.28637 2.31518 2.32064 2.34240 2.34448 2.35215 2.35570 2.38597 2.38989 2.39969 2.41060 2.42896 2.44709 2.45252 2.46108 2.48760 2.50417 2.51478 2.53462 2.55261 2.56090 2.56952 2.58298 2.58986 2.59731 2.62795 2.64196 2.66496 2.68602 2.70859 2.71352 2.73178 2.73867 2.74416 2.75380 2.77252 2.78533 2.79187 2.79947 2.80625 2.81645 2.81778 2.83659 2.84612 2.85953 2.86858 2.88196 2.88629 2.88931 2.89515 2.90710 2.90785 2.91293 2.92056 2.92487 2.92798 2.93233 2.94036 2.94746 2.96174 2.96580 2.96962 2.97382 2.98636 2.99604 2.99999 3.00493 3.01172 3.02667 3.02897 3.05014 3.05441 3.05677 3.05961 3.06557 3.06997 3.07740 3.09566 3.10304 3.11073 3.11898 3.13118 3.13817 3.14261 3.15062 3.15946 3.16939 3.17153 3.17782 3.19232 3.19808 3.19978 3.20590 3.22122 3.22446 3.23768 3.25032 3.25834 3.26298 3.27241 3.28202 3.28539 3.29237 3.29736 3.30144 3.30755 3.31568 3.32640 3.33464 3.33830 3.34645 3.35703 3.36179 3.36459 3.37434 3.37773 3.38613 3.39839 3.40362 3.42104 3.42548 3.43699 3.44017 3.45765 3.46394 3.46742 3.47283 3.47633 3.48818 3.50024 3.50725 3.50844 3.52240 3.53318 3.53878 3.54244 3.55549 3.56169 3.57204 3.58195 3.58766 3.59444 3.60303 3.62262 3.62465 3.63307 3.64209 3.65363 3.65971 3.66682 3.67726 3.68062 3.70470 3.70925 3.71244 3.73797 3.74182 3.75801 3.76225 3.77025 3.78084 3.78912 3.79625 3.80379 3.81177 3.82265 3.83647 3.85120 3.85743 3.87418 3.88110 3.88487 3.89492 3.90309 3.91240 3.92372 3.93710 3.94295 3.95816 3.96887 3.97947 3.98658 3.99734 4.00971 4.01240 4.03317 4.05738 4.06546 4.07639 4.09486 4.10594 4.11955 4.13954 4.14573 4.14966 4.15472 4.16617 4.18102 4.18466 4.19937 4.21129 4.22041 4.22634 4.24670 4.25803 4.26376 4.26918 4.27921 4.28643 4.29446 4.30169 4.31501 4.33002 4.33585 4.34900 4.35408 4.35729 4.36410 4.37287 4.37611 4.38333 4.38849 4.39279 4.40506 4.40778 4.42131 4.43095 4.43478 4.43857 4.45398 4.46129 4.47149 4.48309 4.49379 4.49936 4.51175 4.51840 4.52613 4.53800 4.54499 4.55645 4.56120 4.56836 4.57204 4.58933 4.59465 4.60945 4.61477 4.62044 4.62415 4.63167 4.65123 4.67423 4.67933 4.69353 4.69935 4.70777 4.72219 4.72989 4.73850 4.75130 4.75849 4.77107 4.77992 4.80688 4.82551 4.84099 4.85868 4.87039 4.87758 4.88707 4.89738 4.95420 4.95611 4.97333 4.98134 5.01436 5.03253 5.03722 5.05896 5.07937 5.08323 5.09261 5.11640 5.12451 5.13242 5.17647 5.18311 5.20776 5.24086 5.27240 5.28178 5.31284 5.32162 5.35200 5.38839 5.41821 5.43287 5.44689 5.45740 5.47162 5.48302 5.48617 5.50817 5.51415 5.53826 5.54689 5.57619 5.58170 5.61633 5.61918 5.63082 5.63698 5.65693 5.68928 5.69958 5.70876 5.71392 5.73489 5.75958 5.76213 5.77746 5.81580 5.82748 5.83001 5.83928 5.84553 5.84761 5.86332 5.87327 5.89406 5.91464 5.92900 5.93844 5.99431 6.01998 6.04549 6.05519 6.13555 6.15218 6.26251 6.28178 6.33311 6.33649 6.40695 6.47009 6.52849 6.59302 6.78264 6.85530 6.87540 6.93435 6.97700 7.07482 7.12874 7.17344 7.19351 7.20489 7.23637 7.25953 7.26640 7.28232 7.29674 7.30188 7.31412 7.32201 7.33900 7.34545 7.34917 7.35149 7.35996 7.37297 7.38339 7.41729 7.43085 7.44586 7.46452 7.48629 7.49510 7.51082 7.56552 7.59585 7.60113 7.61566 7.62388 7.63886 7.65243 7.66523 7.68492 7.70577 7.72087 7.75078 7.77307 7.79380 7.81505 7.84757 7.86313 7.93105 7.94065 7.96338 7.97108 7.98965 8.00678 8.01261 8.04057 8.07221 8.09723 8.10094 8.12270 8.13361 8.14470 8.17340 8.18243 8.19764 8.22651 8.24342 8.29262 8.32403 8.38517 8.44504 8.45230 8.51281 8.57506 8.61143 8.67097 8.76009 8.80181 8.90280 8.91466 10.38539 10.40819 10.50702 10.52202 10.58120 10.68429 10.70891 10.76139 10.89204 11.10782 11.18478 11.21660 11.33137 11.50028 11.77884 14.37393 14.39883 14.40959 14.41877 14.44326 14.44490 14.46561 14.50902 14.51619 14.52503 14.67457 14.67504 14.75387 14.82240 14.87854 14.90018 15.04508 15.08504 15.09109 15.24097 24.28807 24.32325 24.33249 24.38856 24.42852 24.46635 24.51898 24.53068 24.93588 25.05853 25.12247 25.17133 25.26487 25.40958 25.66624 36.18345 36.32583 36.42760 50.20629 50.22049 50.46435 50.47662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.952995 -0.667596 -0.517308 -0.835177 -0.827204 -0.918361 -1.128194 -0.392676 0.238456 1.368501 -0.244178 -0.523473 -0.580780 0.731150 -0.012987 0.916223 -0.301444 0.784678 -0.175580 0.756708 0.060750 -0.141121 0.136815 0.167442 0.168208 0.175256 0.198568 0.151052 0.161222 0.183865 0.158124 0.164015 0.258380 0.163587 0.166994 0.175852 0.184907 0.293987 0.150752 0.151759 0.151823 -0.00000 7.5268 -0.6020 2.2594 7.8816 -106.1979 -135.7573 -133.3242 -30.3275 3.8656 9.5149 18.8952 -10.6642 -8.2311 -30.3275 3.8656 9.5149 319.1870 24.8117 2.9607 50.3030 39.3930 -19.8957 -3.4778 -8.0774 30.3774 -11.1309 -7329.4408 -1793.2472 -646.7188 -506.1005 67.4278 -162.8029 87.5030 5.5254 9.0253 -1865.6066 -1529.5543 -410.7146 52.6679 20.3251 -11.6039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-08-22T00:00:00.000 0 Single Point CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1048.6493535 RMSD=2.687e-09 Dipole=-2.9653246,0.3634821,0.8307447 Quadrupole=13.6843845,-9.1882972,-4.4960874,-22.8608117,-0.1089235,-6.8524066 PG=C01 [X(C15H19N3O4)] 0 3.8970576422 2.3952770035 0.1753430498 0 -5.3950223006 -0.4067865259 0.0930653713 0 0.0616712613 -2.0266689438 1.3449019997 0 -0.6861816413 -2.7974020594 -0.6364648584 0 1.6730801853 -0.3032692189 -0.5663471069 0 1.6504633854 1.8337395657 0.1546899926 0 -1.1440894586 1.8328386399 -0.1137854954 0 3.0769269225 0.1449840154 -0.4973714084 0 3.8837085064 -0.6987735321 0.5380953062 0 2.9856440371 1.5996005943 -0.0171640471 0 3.7113896076 0.129779852 -1.8946288232 0 3.3493216069 -0.5255329183 1.9664493234 0 3.9282696038 -2.1848173495 0.1661049343 0 0.943923375 0.6722070522 -0.1675804543 0 -0.5247861088 0.6429190879 -0.065760694 0 -1.2320137399 -0.5621021697 0.0242571782 0 -2.6258843018 -0.521919276 -0.0074642483 0 -3.2725806138 0.7067961888 -0.0769012463 0 -2.4756997959 1.8556542488 -0.1058342864 0 -0.5766616466 -1.900185564 0.1751849656 0 -4.7694341938 0.8488872 -0.1187689342 0 -6.8197814402 -0.3133006464 0.0416220787 0 4.9015185078 -0.2949509908 0.499659725 0 3.6918247339 -0.8763978317 -2.3130740019 0 3.1650161202 0.7936959624 -2.5689563303 0 4.7473188812 0.4703605704 -1.8326191984 0 2.3124262665 -0.8636391159 2.0411115819 0 3.9471253701 -1.1222163765 2.6603629645 0 3.3977083746 0.5139440983 2.3021765732 0 2.9284897681 -2.6260578405 0.2059360344 0 4.5599510702 -2.7203070868 0.8802981981 0 4.3391713023 -2.3546579945 -0.8309057259 0 1.2369948641 2.7042701791 0.4646949981 0 -3.1933112135 -1.4417651113 0.0461670424 0 -2.9405897335 2.8364315527 -0.1288180512 0 -5.0901723274 1.5695820879 0.6464552134 0 -5.0655534684 1.2590140783 -1.0953404158 0 0.4968189393 -2.8963078961 1.3837106217 0 -7.1967863086 0.3617790128 0.8194440245 0 -7.2116222043 -1.3162372584 0.2117793502 0 -7.1536827402 0.0469715734 -0.938978975